GENERAL INFO

Title: Thiram
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285762
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C6H13N2S4
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 S4 1.810571
C1 S2 1.655375
C1 N3 1.322756
N3 C18 1.462807
N3 C22 1.460787
S4 S6 2.016938
H5 S8 1.390390
S6 C7 1.765526
C7 S8 1.709681
C7 N9 1.308620
N9 C14 1.466207
N9 C10 1.466117
C10 H13 1.090406
C10 H11 1.087012
C10 H12 1.086233
C14 H15 1.089961
C14 H17 1.087081
C14 H16 1.085261
C18 H21 1.090174
C18 H19 1.087659
C18 H20 1.086264
C22 H23 1.090774
C22 H25 1.087686
C22 H24 1.085974

Total SCF energy

Value Units
Total Energy -1938.50707168 Eh
Nuclear Repulsion 1212.56618028 Eh
Electronic Energy -3151.07325196 Eh
One Electron Energy -5062.71478197 Eh
Two Electron Energy 1911.64153001 Eh
Potential Energy -3873.30060352 Eh
Kinetic Energy 1934.79353184 Eh
Virial Ratio 2.00191935
Dispersion correction -0.009602021 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.26620 -1.04925 -1.31546
y -2.54575 1.65652 -0.88923
z 1.62090 -1.07024 0.55066
μ [Debye] 4.27172

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1938.50707168 Eh
Final Single Point Energy -1938.57511837
Nuclear Repulsion 1212.56618028 Eh
Zero point vibrational energy 0.1951256 Eh
Dispersion correction -0.009602021 Eh
Total enthalpy -1938.3630334 Eh
Final Gibbs free energy -1938.42258435 Eh

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