GENERAL INFO
| Title: | /reac_prod_actspec_cyc/sp fs6 |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/3441 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Villares, Mario |
| Formula: | FS6 |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2489.27386238 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2489.2738624 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.5915 | -5.2957 | -0.3617 | 5.9069 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -106.0983 | -100.8828 | -90.6666 | 6.7959 | 3.8671 | -2.6453 |
Report data
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