GENERAL INFO
| Title: | /S8F/S8F_sp f8_1int2o |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/3309 |
| 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: | -819.968624971 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -819.968625 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.8786 | 0.4942 | 0.1000 | 5.9002 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -80.7433 | -66.9128 | -72.4176 | -3.6185 | -1.3673 | -4.2098 |
Report data
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