GENERAL INFO

Title: 1_2DITHIOLE3THIONE_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286209
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C3H3S3
Calculation type: Geometry optimization Minimum
Method: ( 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 S7 1.679947
C1 C2 1.371400
C1 H5 1.088633
C2 C3 1.365857
C2 H6 1.087276
C3 S8 1.500745
S4 S7 2.040868
S4 H9 1.342575

Total SCF energy

Value Units
Total Energy -1310.40564134 Eh
Nuclear Repulsion 376.54371983 Eh
Electronic Energy -1686.94936117 Eh
One Electron Energy -2541.35065999 Eh
Two Electron Energy 854.40129882 Eh
Potential Energy -2618.10102009 Eh
Kinetic Energy 1307.69537875 Eh
Virial Ratio 2.00207255
Dispersion correction -0.002702445 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.30437 -2.04997 -0.74560
y 3.23569 -2.47919 0.75650
z 1.28344 -0.88674 0.39671
μ [Debye] 2.88199

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1310.40564134 Eh
Nuclear Repulsion 376.54371983 Eh
Zero point vibrational energy 0.05056668 Eh
Dispersion correction -0.002702445 Eh

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