GENERAL INFO
| Title: | 1_2DITHIOLE3THIONE_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286210 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C3H3S3 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | S8 | 1.779063 |
| C1 | C2 | 1.323043 |
| C1 | H6 | 1.081144 |
| C2 | C3 | 1.466920 |
| C2 | H7 | 1.083083 |
| C3 | S4 | 1.782257 |
| C3 | S9 | 1.593382 |
| S4 | S8 | 2.063009 |
| H5 | S8 | 1.354286 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1310.39468853 | Eh |
| Nuclear Repulsion | 405.44406013 | Eh |
| Electronic Energy | -1715.83874865 | Eh |
| One Electron Energy | -2598.30272456 | Eh |
| Two Electron Energy | 882.46397591 | Eh |
| Potential Energy | -2618.02148523 | Eh |
| Kinetic Energy | 1307.62679670 | Eh |
| Virial Ratio | 2.00211673 | |
| Dispersion correction | -0.002040433 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.45029 | 1.39045 | -2.05983 |
| y | 4.20423 | -3.43184 | 0.77238 |
| z | 1.11789 | -0.71489 | 0.40300 |
| μ [Debye] | 5.68471 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1310.39468853 | Eh |
| Final Single Point Energy | -1310.4007175 | |
| Nuclear Repulsion | 405.44406013 | Eh |
| Zero point vibrational energy | 0.05241512 | Eh |
| Dispersion correction | -0.002040433 | Eh |
| Total enthalpy | -1310.34133373 | Eh |
| Final Gibbs free energy | -1310.37918642 | Eh |
Report data
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