GENERAL INFO
| Title: | VII_m062x |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100696 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Li, Yingzi |
| Formula: | C6H6O2S |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -780.852590558 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -780.8525906 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.5238 | -0.0010 | 2.7405 | 6.1663 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -58.9995 | -57.9235 | -59.7815 | 0.0019 | -6.5629 | -0.0049 |
Report data
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