GENERAL INFO
| Title: | /reac_prod_actspec_cyc/sp s7 |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/3433 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Villares, Mario |
| Formula: | S7 |
| 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: | -2787.51071738 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2787.5107174 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.2313 | 0.0000 | 0.1789 | 0.2924 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -88.1630 | -88.4558 | -90.3379 | -0.0000 | 0.6819 | 0.0000 |
Report data
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