GENERAL INFO
| Title: | /S8F/S8F_sp f8_1ts3ob |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/3314 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Villares, Mario |
| Formula: | C9H6OS |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -819.960154131 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -819.9601541 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.4983 | -1.2741 | -0.2017 | 4.6796 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -77.5531 | -63.7680 | -74.2741 | -0.5716 | -0.0290 | -1.5075 |
Report data
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