GENERAL INFO
| Title: | /TTF dicat_TTF-OH2-CN2_spe |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/521669 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Sarfraz, Iqra |
| Formula: | C8H2N2O2S4 |
| Calculation type: | Single point Structure |
| Method(s): | wb97xd - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2158.03548611 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2158.0354861 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 11.8514 | -0.0018 | 0.0014 | 11.8514 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -38.1168 | -79.0338 | -107.5029 | -0.0061 | 0.0300 | 5.4145 |
Report data
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