ChemWiki - User contributions [en]

Yg1333614

2018-03-23T12:27:17Z

Yg1417:

==NH3 molecule==
<jmol><jmolApplet>
<title>NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3OPTIMISED.LOG</uploadedFileContents>
</jmolApplet></jmol>
The optimisation file is liked to [[Media:NH3OPTIMISED.LOG| here]]
===Information of NH3 molecule===
Calculation Type = FREQ

Calculation Method = RB3LYP

Basis Set = 6-31G(d,p)

Charge = 0

Spin = Singlet

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Imaginary Freq = 0

Dipole Moment = 1.8466 Debye

Point Group = C3V

Bond Angles=105.741

Bond Length=1.01798

====Raw data of NH3====
[[File:RawdataNH3.PNG]]

====Vibration data of NH3====
There are 6 unique vibration modes of a NH3 molecule shown as followings:

[[File:Vibrationdata.PNG]]

The one shown below is a model of the most common vibrational mode:

[[File:VibrationNH3.PNG]]

There are 6 modes from the calculation 3*4-6=6

The modes are not degenerate since they have different energy

Only the first mode and the third mode are bending modes, the rest are stretching modes.

The 5th and 6th modes are highly symmetric because they have the least vibrational energy value

The first mode is the umbrella mode

Only one band should be seen in IR spectra,because there is only one type of N-H bond in this molecule
====Charge distribution of NH3====
due to the difference in electronegativity of different atoms in a NH3 molecule, the charges do not distribute evenly.The ammonia molecule have a charge distribution shown below:

[[File:ChargedNH3.PNG]]

====Reaction energies of NH3====
Ammonia molecule could be generated through Haber Process 3H2+N2->2NH3. The reaction energies of NH3, the reactants and the difference in energies in this reaction is shown below:

E(N2)=-109.52412868 a.u.

3*E(H2)=-3*1.17853936 a.u.=-3.535 a.u.

2*E(NH3)=-2*56.55776873 a.u.=-113.115 a.u.

delta E=2*E(NH3)-[E(N2)+3*E(H2)]=-113.115-(-109.524-3.535)=-0.056 a.u.

The negative sign indicates that this reaction process is exothermic and the final products of ammonia is more stable than the initial reactants.

====Molecular orbitals of NH3====
[[File:MO1NH3.PNG]]
[[File:MO2NH3.PNG]]
[[File:MO3NH3.PNG]]
[[File:MO4NH3.PNG]]
[[File:MO5NH3.PNG]]

==N2 molecule==
<jmol><jmolApplet>
<title>N2 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>N2OPTIMISED.LOG</uploadedFileContents>
</jmolApplet></jmol>
The optimisation file is liked to [[Media:N2OPTIMISED.LOG| here]]
===information of N2 molecule===
Calculation Type=FREQ

Calculation Method=RB3LYP

Basis Set=6-31G(d,p)

Charge=0

Spin=Singlet

E(RB3LYP)=-109.52412868 a.u.

RMS Gradient Norm=0.00000060 a.u.

Imaginary Freq=0

Dipole Moment=0.0000 Debye

Point Group=D*H

Bond length=1.10550

Bond angle=180
====Raw data of N2 molecule====
[[File:RawdataN2.PNG]]
====Vibration data of N2 molecule====
[[File:Vibrationdata3.PNG]]
==H2 molecule==
<jmol><jmolApplet>
<title>H2 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>H2OPTIMISED.LOG</uploadedFileContents>
</jmolApplet></jmol>
The optimisation file is liked to [[Media:H2OPTIMISED.LOG| here]]
===Information of H2 molecule===
Calculation Type=FREQ

Calculation Method=RB3LYP

Basis Set=6-31G(d,p)

Charge=0

Spin=Singlet

E(RB3LYP)=-1.17853936 a.u.

RMS Gradient Norm=0.00000036 a.u.

Imaginary Freq=0

Dipole Moment=0.0000 Debye

Point Group=D*H

Bond length=0.74279

Bond angle=180

====Raw data of H2 molecule====
[[File:RawdataH2.PNG]]
====Vibration data of H2 molecule====
[[File:Vibrationdata4.PNG]]
==H2S molecule==
<jmol><jmolApplet>
<title>H2S molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>H2SOPTIMISED.LOG</uploadedFileContents>
</jmolApplet></jmol>
The optimisation file is liked to [[Media:H2SOPTIMISED.LOG| here]]
===information of H2S molecule===

Calculation Type=FREQ

Calculation Method=RB3LYP

Basis Set=6-31G(d,p)

Charge=0

Spin=Singlet

E(RB3LYP)=-399.39162393 a.u.

RMS Gradient Norm=0.00018900 a.u.

Imaginary Freq=0

Dipole Moment=1.3993 Debye

Point Group=C2V

Bond angle=92.65959

Bond length=1.34714

====Raw data of H2S molecule====
[[File:RawdataH2S.PNG]]

====Vibration data of H2S====
There are only three modes of vibration of H2S molecule, they are shown below:

[[File:Vibrationdata2.PNG]]

The one mode shown below is a bending vibration of H2S molecule.

[[File:VibrationH2S.PNG]]
====Charge distribution of H2S molecule====
Due to the difference in electronegativity in different molecules in H2S, the charges are distributed unevenly, as shown below:

[[File:ChargedH2S.PNG]]

====Molecular orbital of H2S molecule====
[[File:MO1H2S.PNG]]
[[File:MO2H2S.PNG]]
[[File:MO3H2S.PNG]]
[[File:MO4H2S.PNG]]
[[File:MO5H2S.PNG]]

File:H2OPTIMISED.LOG

2018-03-23T12:07:16Z

Yg1417:

Yg1333614

2018-03-23T12:06:44Z

Yg1417:

==NH3 molecule==
<jmol><jmolApplet>
<title>NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3OPTIMISED.LOG</uploadedFileContents>
</jmolApplet></jmol>
The optimisation file is liked to [[Media:NH3OPTIMISED.LOG| here]]
===Information of NH3 molecule===
Calculation Type = FREQ

Calculation Method = RB3LYP

Basis Set = 6-31G(d,p)

Charge = 0

Spin = Singlet

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Imaginary Freq = 0

Dipole Moment = 1.8466 Debye

Point Group = C3V

Bond Angles=105.741

Bond Length=1.01798

====Raw data of NH3====
[[File:RawdataNH3.PNG]]

====Vibration data of NH3====
There are 6 unique vibration modes of a NH3 molecule shown as followings:

[[File:Vibrationdata.PNG]]

The one shown below is a model of the most common vibrational mode:

[[File:VibrationNH3.PNG]]

====Charge distribution of NH3====
due to the difference in electronegativity of different atoms in a NH3 molecule, the charges do not distribute evenly.The ammonia molecule have a charge distribution shown below:

[[File:ChargedNH3.PNG]]

====Reaction energies of NH3====
Ammonia molecule could be generated through Haber Process 3H2+N2->2NH3. The reaction energies of NH3, the reactants and the difference in energies in this reaction is shown below:

E(N2)=941 KJ/mol

3*E(H2)=3*432=1296 KJ/mol

2*E(NH3)=6*391=2346 KJ/mol

delta E=2*E(NH3)-[E(N2)+3*E(H2)]=941+1296-2346=-109 KJ/mol

The negative sign indicates that this reaction process is exothermic and the final products of ammonia is more stable than the initial reactants.

====Molecular orbitals of NH3====
[[File:MO1NH3.PNG]]
[[File:MO2NH3.PNG]]
[[File:MO3NH3.PNG]]
[[File:MO4NH3.PNG]]
[[File:MO5NH3.PNG]]

==N2 molecule==
<jmol><jmolApplet>
<title>N2 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>N2OPTIMISED.LOG</uploadedFileContents>
</jmolApplet></jmol>
The optimisation file is liked to [[Media:N2OPTIMISED.LOG| here]]
===information of N2 molecule===
Calculation Type=FREQ

Calculation Method=RB3LYP

Basis Set=6-31G(d,p)

Charge=0

Spin=Singlet

E(RB3LYP)=-109.52412868 a.u.

RMS Gradient Norm=0.00000060 a.u.

Imaginary Freq=0

Dipole Moment=0.0000 Debye

Point Group=D*H

Bond length=1.10550

Bond angle=180
====Raw data of N2 molecule====
[[File:RawdataN2.PNG]]
====Vibration data of N2 molecule====
[[File:Vibrationdata3.PNG]]
==H2 molecule==
<jmol><jmolApplet>
<title>H2 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>H2OPTIMISED.LOG</uploadedFileContents>
</jmolApplet></jmol>
The optimisation file is liked to [[Media:H2OPTIMISED.LOG| here]]
===Information of H2 molecule===
Calculation Type=FREQ

Calculation Method=RB3LYP

Basis Set=6-31G(d,p)

Charge=0

Spin=Singlet

E(RB3LYP)=-1.17853936 a.u.

RMS Gradient Norm=0.00000036 a.u.

Imaginary Freq=0

Dipole Moment=0.0000 Debye

Point Group=D*H

Bond length=0.74279

Bond angle=180

====Raw data of H2 molecule====
[[File:RawdataH2.PNG]]
====Vibration data of H2 molecule====
[[File:Vibrationdata4.PNG]]
==H2S molecule==
<jmol><jmolApplet>
<title>H2S molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>H2SOPTIMISED.LOG</uploadedFileContents>
</jmolApplet></jmol>
The optimisation file is liked to [[Media:H2SOPTIMISED.LOG| here]]
===information of H2S molecule===

Calculation Type=FREQ

Calculation Method=RB3LYP

Basis Set=6-31G(d,p)

Charge=0

Spin=Singlet

E(RB3LYP)=-399.39162393 a.u.

RMS Gradient Norm=0.00018900 a.u.

Imaginary Freq=0

Dipole Moment=1.3993 Debye

Point Group=C2V

Bond angle=92.65959

Bond length=1.34714

====Raw data of H2S molecule====
[[File:RawdataH2S.PNG]]

====Vibration data of H2S====
There are only three modes of vibration of H2S molecule, they are shown below:

[[File:Vibrationdata2.PNG]]

The one mode shown below is a bending vibration of H2S molecule.

[[File:VibrationH2S.PNG]]
====Charge distribution of H2S molecule====
Due to the difference in electronegativity in different molecules in H2S, the charges are distributed unevenly, as shown below:

[[File:ChargedH2S.PNG]]

====Molecular orbital of H2S molecule====
[[File:MO1H2S.PNG]]
[[File:MO2H2S.PNG]]
[[File:MO3H2S.PNG]]
[[File:MO4H2S.PNG]]
[[File:MO5H2S.PNG]]

File:Vibrationdata4.PNG

2018-03-23T12:05:25Z

Yg1417:

File:RawdataH2.PNG

2018-03-23T12:02:41Z

Yg1417:

File:H2SOPTIMISED.LOG

2018-03-23T11:56:24Z

Yg1417: Yg1417 uploaded a new version of File:H2SOPTIMISED.LOG

File:Vibrationdata3.PNG

2018-03-23T11:45:51Z

Yg1417:

File:RawdataN2.PNG

2018-03-23T11:42:48Z

Yg1417:

Yg1333614

2018-03-23T11:33:44Z

Yg1417:

File:MO5H2S.PNG

2018-03-23T11:32:20Z

Yg1417:

File:MO4H2S.PNG

2018-03-23T11:32:04Z

Yg1417:

File:MO3H2S.PNG

2018-03-23T11:31:51Z

Yg1417:

File:MO2H2S.PNG

2018-03-23T11:31:37Z

Yg1417:

File:MO1H2S.PNG

2018-03-23T11:31:22Z

Yg1417:

File:MO5NH3.PNG

2018-03-23T11:31:07Z

Yg1417:

File:MO4NH3.PNG

2018-03-23T11:30:50Z

Yg1417:

File:MO3NH3.PNG

2018-03-23T11:30:35Z

Yg1417:

File:MO2NH3.PNG

2018-03-23T11:30:23Z

Yg1417:

File:MO1NH3.PNG

2018-03-23T11:30:01Z

Yg1417:

Yg1333614

2018-03-23T11:10:35Z

Yg1417:

==NH3 molecule==
<jmol><jmolApplet>
<title>NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3OPTIMISED.LOG</uploadedFileContents>
</jmolApplet></jmol>
===Information of NH3 molecule===
Calculation Type = FREQ

Calculation Method = RB3LYP

Basis Set = 6-31G(d,p)

Charge = 0

Spin = Singlet

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Imaginary Freq = 0

Dipole Moment = 1.8466 Debye

Point Group = C3V

Bond Angles=105.741

Bond Length=1.01798

====Raw data of NH3====
[[File:RawdataNH3.PNG]]

====Vibration data of NH3====
There are 6 unique vibration modes of a NH3 molecule shown as followings:

[[File:Vibrationdata.PNG]]

The one shown below is a model of the most common vibrational mode:

[[File:VibrationNH3.PNG]]

====Charge distribution of NH3====
due to the difference in electronegativity of different atoms in a NH3 molecule, the charges do not distribute evenly.The ammonia molecule have a charge distribution shown below:

[[File:ChargedNH3.PNG]]

====Reaction energies of NH3====
Ammonia molecule could be generated through Harbor Process 3H2+N2->2NH3. The reaction energies of NH3, the reactants and the difference in energies in this reaction is shown below:

E(N2)=941 KJ/mol

3*E(H2)=3*432=1296 KJ/mol

2*E(NH3)=6*391=2346 KJ/mol

delta E=2*E(NH3)-[E(N2)+3*E(H2)]=941+1296-2346=-109 KJ/mol

The negative sign indicates that this reaction process is exothermic and the final products of ammonia is more stable than the initial reactants.

====Molecular orbitals of NH3====
[[File:MONH3.PNG]]

==N2 molecule==
<jmol><jmolApplet>
<title>N2 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>N2OPTIMISED.LOG</uploadedFileContents>
</jmolApplet></jmol>
The optimisation file is liked to [[Media:N2OPTIMISED.LOG| here]]

==H2S molecule==
<jmol><jmolApplet>
<title>H2S molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>H2SOPTIMISED.LOG</uploadedFileContents>
</jmolApplet></jmol>

===information of H2S molecule===

Calculation Type=FREQ

Calculation Method=RB3LYP

Basis Set=6-31G(d,p)

Charge=0

Spin=Singlet

E(RB3LYP)=-399.39162393 a.u.

RMS Gradient Norm=0.00018900 a.u.

Imaginary Freq=0

Dipole Moment=1.3993 Debye

Point Group=C2V

Bond angle=92.65959

Bond length=1.34714

====Raw data of H2S molecule====
[[File:RawdataH2S.PNG]]

====Vibration data of H2S====
There are only three modes of vibration of H2S molecule, they are shown below:

[[File:Vibrationdata2.PNG]]

The one mode shown below is a bending vibration of H2S molecule.

[[File:VibrationH2S.PNG]]
====Charge distribution of H2S molecule====
Due to the difference in electronegativity in different molecules in H2S, the charges are distributed unevenly, as shown below:

[[File:ChargedH2S.PNG]]

====Molecular orbital of H2S molecule====
[[File:MOH2S.PNG]]

File:N2OPTIMISED.LOG

2018-03-23T11:08:06Z

Yg1417:

Yg1333614

2018-03-23T10:56:28Z

Yg1417:

==NH3 molecule==
<jmol><jmolApplet>
<title>NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3OPTIMISED.LOG</uploadedFileContents>
</jmolApplet></jmol>
===Information of NH3 molecule===
Calculation Type = FREQ

Calculation Method = RB3LYP

Basis Set = 6-31G(d,p)

Charge = 0

Spin = Singlet

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Imaginary Freq = 0

Dipole Moment = 1.8466 Debye

Point Group = C3V

Bond Angles=105.741

Bond Length=1.01798

====Raw data of NH3====
[[File:RawdataNH3.PNG]]

====Vibration data of NH3====
There are 6 unique vibration modes of a NH3 molecule shown as followings:

[[File:Vibrationdata.PNG]]

The one shown below is a model of the most common vibrational mode:

[[File:VibrationNH3.PNG]]

====Charge distribution of NH3====
due to the difference in electronegativity of different atoms in a NH3 molecule, the charges do not distribute evenly.The ammonia molecule have a charge distribution shown below:

[[File:ChargedNH3.PNG]]

====Reaction energies of NH3====
Ammonia molecule could be generated through Harbor Process 3H2+N2->2NH3. The reaction energies of NH3, the reactants and the difference in energies in this reaction is shown below:

E(N2)=941 KJ/mol

3*E(H2)=3*432=1296 KJ/mol

2*E(NH3)=6*391=2346 KJ/mol

delta E=2*E(NH3)-[E(N2)+3*E(H2)]=941+1296-2346=-109 KJ/mol

The negative sign indicates that this reaction process is exothermic and the final products of ammonia is more stable than the initial reactants.

====Molecular orbitals of NH3====
[[File:MONH3.PNG]]

==H2S molecule==
<jmol><jmolApplet>
<title>H2S molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>H2SOPTIMISED.LOG</uploadedFileContents>
</jmolApplet></jmol>

===information of H2S molecule===

Calculation Type=FREQ

Calculation Method=RB3LYP

Basis Set=6-31G(d,p)

Charge=0

Spin=Singlet

E(RB3LYP)=-399.39162393 a.u.

RMS Gradient Norm=0.00018900 a.u.

Imaginary Freq=0

Dipole Moment=1.3993 Debye

Point Group=C2V

Bond angle=92.65959

Bond length=1.34714

====Raw data of H2S molecule====
[[File:RawdataH2S.PNG]]

====Vibration data of H2S====
There are only three modes of vibration of H2S molecule, they are shown below:

[[File:Vibrationdata2.PNG]]

The one mode shown below is a bending vibration of H2S molecule.

[[File:VibrationH2S.PNG]]
====Charge distribution of H2S molecule====
Due to the difference in electronegativity in different molecules in H2S, the charges are distributed unevenly, as shown below:

[[File:ChargedH2S.PNG]]

====Molecular orbital of H2S molecule====
[[File:MOH2S.PNG]]

Yg1333614

2018-03-23T10:53:50Z

Yg1417:

==NH3 molecule==
<jmol><jmolApplet>
<title>NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3OPTIMISED.LOG</uploadedFileContents>
</jmolApplet></jmol>
===Information of NH3 molecule===
Calculation Type = FREQ

Calculation Method = RB3LYP

Basis Set = 6-31G(d,p)

Charge = 0

Spin = Singlet

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Imaginary Freq = 0

Dipole Moment = 1.8466 Debye

Point Group = C3V

Bond Angles=105.741

Bond Length=1.01798

====Raw data of NH3====
[[File:RawdataNH3.PNG]]

====Vibration data of NH3====
There are 6 unique vibration modes of a NH3 molecule shown as followings:

[[File:Vibrationdata.PNG]]

The one shown below is a model of the most common vibrational mode:

[[File:VibrationNH3.PNG]]

====Charge distribution of NH3====
due to the difference in electronegativity of different atoms in a NH3 molecule, the charges do not distribute evenly.The ammonia molecule have a charge distribution shown below:

[[File:ChargedNH3.PNG]]

====Reaction energies of NH3====
Ammonia molecule could be generated through Harbor Process 3H2+N2->2NH3. The reaction energies of NH3, the reactants and the difference in energies in this reaction is shown below:

E(N2)=941 KJ/mol

3*E(H2)=3*432=1296 KJ/mol

2*E(NH3)=6*391=2346 KJ/mol

delta E=2*E(NH3)-[E(N2)+3*E(H2)]=941+1296-2346=-109 KJ/mol

The negative sign indicates that this reaction process is exothermic and the final products of ammonia is more stable than the initial reactants.

====Molecular orbitals of NH3====
[[File:MONH3.PNG]]

==H2S molecule==
<jmol><jmolApplet>
<title>H2S molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>H2SOPTIMISED.LOG</uploadedFileContents>
</jmolApplet></jmol>

===information of H2S molecule===

Calculation Type: FREQ

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Charge: 0

Spin: Singlet

E(RB3LYP): -399.39162393 a.u.

RMS Gradient Norm: 0.00018900 a.u.

Imaginary Freq: 0

Dipole Moment: 1.3993 Debye

Point Group: C2V

Bond angle: 92.65959

Bond length: 1.34714

====Raw data of H2S molecule====
[[File:RawdataH2S.PNG]]

====Vibration data of H2S====
There are only three modes of vibration of H2S molecule, they are shown below:

[[File:Vibrationdata2.PNG]]

The one mode shown below is a bending vibration of H2S molecule.

[[File:VibrationH2S.PNG]]
====Charge distribution of H2S molecule====
Due to the difference in electronegativity in different molecules in H2S, the charges are distributed unevenly, as shown below:

[[File:ChargedH2S.PNG]]

====Molecular orbital of H2S molecule====
[[File:MOH2S.PNG]]

Yg1333614

2018-03-23T10:53:00Z

Yg1417:

==NH3 molecule==
<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3OPTIMISED.LOG</uploadedFileContents>
</jmolApplet></jmol>
===Information of NH3 molecule===
Calculation Type = FREQ

Calculation Method = RB3LYP

Basis Set = 6-31G(d,p)

Charge = 0

Spin = Singlet

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Imaginary Freq = 0

Dipole Moment = 1.8466 Debye

Point Group = C3V

Bond Angles=105.741

Bond Length=1.01798

====Raw data of NH3====
[[File:RawdataNH3.PNG]]

====Vibration data of NH3====
There are 6 unique vibration modes of a NH3 molecule shown as followings:

[[File:Vibrationdata.PNG]]

The one shown below is a model of the most common vibrational mode:

[[File:VibrationNH3.PNG]]

====Charge distribution of NH3====
due to the difference in electronegativity of different atoms in a NH3 molecule, the charges do not distribute evenly.The ammonia molecule have a charge distribution shown below:

[[File:ChargedNH3.PNG]]

====Reaction energies of NH3====
Ammonia molecule could be generated through Harbor Process 3H2+N2->2NH3. The reaction energies of NH3, the reactants and the difference in energies in this reaction is shown below:

E(N2)=941 KJ/mol

3*E(H2)=3*432=1296 KJ/mol

2*E(NH3)=6*391=2346 KJ/mol

delta E=2*E(NH3)-[E(N2)+3*E(H2)]=941+1296-2346=-109 KJ/mol

The negative sign indicates that this reaction process is exothermic and the final products of ammonia is more stable than the initial reactants.

====Molecular orbitals of NH3====
[[File:MONH3.PNG]]

==H2S molecule==
<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>H2SOPTIMISED.LOG</uploadedFileContents>
</jmolApplet></jmol>

===information of H2S molecule===

Calculation Type: FREQ

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Charge: 0

Spin: Singlet

E(RB3LYP): -399.39162393 a.u.

RMS Gradient Norm: 0.00018900 a.u.

Imaginary Freq: 0

Dipole Moment: 1.3993 Debye

Point Group: C2V

Bond angle: 92.65959

Bond length: 1.34714

====Raw data of H2S molecule====
[[File:RawdataH2S.PNG]]

====Vibration data of H2S====
There are only three modes of vibration of H2S molecule, they are shown below:

[[File:Vibrationdata2.PNG]]

The one mode shown below is a bending vibration of H2S molecule.

[[File:VibrationH2S.PNG]]
====Charge distribution of H2S molecule====
Due to the difference in electronegativity in different molecules in H2S, the charges are distributed unevenly, as shown below:

[[File:ChargedH2S.PNG]]

====Molecular orbital of H2S molecule====
[[File:MOH2S.PNG]]

File:H2SOPTIMISED.LOG

2018-03-23T10:52:50Z

Yg1417:

Yg1333614

2018-03-23T10:50:15Z

Yg1417:

==NH3 molecule==
<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3OPTIMISED.LOG</uploadedFileContents>
</jmolApplet></jmol>
===Information of NH3 molecule===
Calculation Type = FREQ

Calculation Method = RB3LYP

Basis Set = 6-31G(d,p)

Charge = 0

Spin = Singlet

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Imaginary Freq = 0

Dipole Moment = 1.8466 Debye

Point Group = C3V

Bond Angles=105.741

Bond Length=1.01798

====Raw data of NH3====
[[File:RawdataNH3.PNG]]

====Vibration data of NH3====
There are 6 unique vibration modes of a NH3 molecule shown as followings:

[[File:Vibrationdata.PNG]]

The one shown below is a model of the most common vibrational mode:

[[File:VibrationNH3.PNG]]

====Charge distribution of NH3====
due to the difference in electronegativity of different atoms in a NH3 molecule, the charges do not distribute evenly.The ammonia molecule have a charge distribution shown below:

[[File:ChargedNH3.PNG]]

====Reaction energies of NH3====
Ammonia molecule could be generated through Harbor Process 3H2+N2->2NH3. The reaction energies of NH3, the reactants and the difference in energies in this reaction is shown below:

E(N2)=941 KJ/mol

3*E(H2)=3*432=1296 KJ/mol

2*E(NH3)=6*391=2346 KJ/mol

delta E=2*E(NH3)-[E(N2)+3*E(H2)]=941+1296-2346=-109 KJ/mol

The negative sign indicates that this reaction process is exothermic and the final products of ammonia is more stable than the initial reactants.

====Molecular orbitals of NH3====
[[File:MONH3.PNG]]

==H2S molecule==
[[File:H2Soptimised.PNG]]

===information of H2S molecule===

Calculation Type: FREQ

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Charge: 0

Spin: Singlet

E(RB3LYP): -399.39162393 a.u.

RMS Gradient Norm: 0.00018900 a.u.

Imaginary Freq: 0

Dipole Moment: 1.3993 Debye

Point Group: C2V

Bond angle: 92.65959

Bond length: 1.34714

====Raw data of H2S molecule====
[[File:RawdataH2S.PNG]]

====Vibration data of H2S====
There are only three modes of vibration of H2S molecule, they are shown below:

[[File:Vibrationdata2.PNG]]

The one mode shown below is a bending vibration of H2S molecule.

[[File:VibrationH2S.PNG]]
====Charge distribution of H2S molecule====
Due to the difference in electronegativity in different molecules in H2S, the charges are distributed unevenly, as shown below:

[[File:ChargedH2S.PNG]]

====Molecular orbital of H2S molecule====
[[File:MOH2S.PNG]]

File:NH3OPTIMISED.LOG

2018-03-23T10:50:01Z

Yg1417:

Yg1333614

2018-03-23T10:46:09Z

Yg1417:

==NH3 molecule==
[[File:NH3.PNG]]
===Information of NH3 molecule===
Calculation Type = FREQ

Calculation Method = RB3LYP

Basis Set = 6-31G(d,p)

Charge = 0

Spin = Singlet

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Imaginary Freq = 0

Dipole Moment = 1.8466 Debye

Point Group = C3V

Bond Angles=105.741

Bond Length=1.01798

====Raw data of NH3====
[[File:RawdataNH3.PNG]]

====Vibration data of NH3====
There are 6 unique vibration modes of a NH3 molecule shown as followings:

[[File:Vibrationdata.PNG]]

The one shown below is a model of the most common vibrational mode:

[[File:VibrationNH3.PNG]]

====Charge distribution of NH3====
due to the difference in electronegativity of different atoms in a NH3 molecule, the charges do not distribute evenly.The ammonia molecule have a charge distribution shown below:

[[File:ChargedNH3.PNG]]

====Reaction energies of NH3====
Ammonia molecule could be generated through Harbor Process 3H2+N2->2NH3. The reaction energies of NH3, the reactants and the difference in energies in this reaction is shown below:

E(N2)=941 KJ/mol

3*E(H2)=3*432=1296 KJ/mol

2*E(NH3)=6*391=2346 KJ/mol

delta E=2*E(NH3)-[E(N2)+3*E(H2)]=941+1296-2346=-109 KJ/mol

The negative sign indicates that this reaction process is exothermic and the final products of ammonia is more stable than the initial reactants.

====Molecular orbitals of NH3====
[[File:MONH3.PNG]]

==H2S molecule==
[[File:H2Soptimised.PNG]]

===information of H2S molecule===

Calculation Type: FREQ

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Charge: 0

Spin: Singlet

E(RB3LYP): -399.39162393 a.u.

RMS Gradient Norm: 0.00018900 a.u.

Imaginary Freq: 0

Dipole Moment: 1.3993 Debye

Point Group: C2V

Bond angle: 92.65959

Bond length: 1.34714

====Raw data of H2S molecule====
[[File:RawdataH2S.PNG]]

====Vibration data of H2S====
There are only three modes of vibration of H2S molecule, they are shown below:

[[File:Vibrationdata2.PNG]]

The one mode shown below is a bending vibration of H2S molecule.

[[File:VibrationH2S.PNG]]
====Charge distribution of H2S molecule====
Due to the difference in electronegativity in different molecules in H2S, the charges are distributed unevenly, as shown below:

[[File:ChargedH2S.PNG]]

====Molecular orbital of H2S molecule====
[[File:MOH2S.PNG]]

File:MOH2S.PNG

2018-03-23T10:45:47Z

Yg1417:

File:ChargedH2S.PNG

2018-03-23T10:38:35Z

Yg1417:

File:VibrationH2S.PNG

2018-03-23T10:34:18Z

Yg1417:

File:Vibrationdata2.PNG

2018-03-23T10:33:59Z

Yg1417:

File:RawdataH2S.PNG

2018-03-23T10:29:36Z

Yg1417:

File:H2Soptimised.PNG

2018-03-23T10:22:35Z

Yg1417:

Yg1333614

2018-03-23T10:20:43Z

Yg1417:

Yg1333614

2018-03-23T10:01:28Z

Yg1417:

File:MONH3.PNG

2018-03-23T09:59:38Z

Yg1417:

Yg1333614

2018-03-23T09:50:05Z

Yg1417:

==NH3 molecule==
[[File:NH3.PNG]]
===information of NH3 molecule===
Calculation Type = FREQ

Calculation Method = RB3LYP

Basis Set = 6-31G(d,p)

Charge = 0

Spin = Singlet

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Imaginary Freq = 0

Dipole Moment = 1.8466 Debye

Point Group = C3V

Bond Angles=105.741

Bond Length=1.01798

====raw data of NH3====
[[File:RawdataNH3.PNG]]

====vibration data of NH3====
There are 6 unique vibration modes of a NH3 molecule shown as followings:

[[File:Vibrationdata.PNG]]

The one shown below is a model of the most common vibrational mode:

[[File:VibrationNH3.PNG]]

====charge distribution of NH3====
due to the difference in electronegativity of different atoms in a NH3 molecule, the charges do not distribute evenly.The ammonia molecule have a charge distribution shown below:

[[File:ChargedNH3.PNG]]

====Reaction energies of NH3====
Ammonia molecule could be generated through Harbor Process 3H2+N2->2NH3. The reaction energies of NH3, the reactants and the difference in energies in this reaction is shown below:

E(N2)=941 KJ/mol

3*E(H2)=3*432=1296 KJ/mol

2*E(NH3)=6*391=2346 KJ/mol

delta E=2*E(NH3)-[E(N2)+3*E(H2)]=941+1296-2346=-109 KJ/mol

The negative sign indicates that this reaction process is exothermic and the final products of ammonia is more stable than the initial reactants.

Yg1333614

2018-03-23T09:32:12Z

Yg1417:

File:ChargedNH3.PNG

2018-03-23T09:30:00Z

Yg1417:

Yg1333614

2018-03-23T09:27:03Z

Yg1417:

Yg1333614

2018-03-23T09:26:30Z

Yg1417:

Yg1333614

2018-03-23T09:26:01Z

Yg1417:

File:VibrationNH3.PNG

2018-03-23T09:22:50Z

Yg1417:

File:Vibrationdata.PNG

2018-03-23T09:22:31Z

Yg1417:

Yg1333614

2018-03-23T09:16:59Z

Yg1417:

File:RawdataNH3.PNG

2018-03-23T09:15:23Z

Yg1417: This is the raw data of NH3 molecule

This is the raw data of NH3 molecule

Yg1333614

2018-03-23T09:12:16Z

Yg1417:

Yg1333614

2018-03-23T09:11:49Z

Yg1417:

==NH3 molecule==
[[File:NH3picture.png]]
===information of NH3 molecule===
Calculation Type = FREQ

Calculation Method = RB3LYP

Basis Set = 6-31G(d,p)

Charge = 0

Spin = Singlet

E(RB3LYP) = -56.55776873 a.u.

RMS Gradient Norm = 0.00000485 a.u.

Imaginary Freq = 0

Dipole Moment = 1.8466 Debye

Point Group = C3V

Bond Angles=105.741

Bond Length=1.01798

File:NH3.PNG

2018-03-23T09:10:59Z

Yg1417: Yg1417 uploaded a new version of File:NH3.PNG