GENERAL INFO
| Title: | /reac_prod_actspec_cyc/sp 4 |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/3431 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Villares, Mario |
| Formula: | C9H6OS2 |
| 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: | -1218.22628486 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1218.2262849 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.9990 | -4.6573 | 1.1174 | 4.8926 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -73.9788 | -81.2654 | -85.5728 | 2.4440 | -0.5938 | 4.3776 |
Report data
This HTML file
