GENERAL INFO
| Title: | /TTF cat_TTF_spe |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/521665 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Sarfraz, Iqra |
| Formula: | C6H4S4 |
| Calculation type: | Single point Structure |
| Method(s): | wb97xd - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1823.56497525 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1823.5649753 | Eh |
Spin
S^2
S**2 before annihilation = 0.7610Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0016 | -0.0007 | 0.0037 | 0.0041 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -29.5128 | -69.4953 | -85.7875 | -0.0025 | -0.0025 | -0.0007 |
Report data
This HTML file
