GENERAL INFO
| Title: | /AB-DB Anti-tuberculosis - Ethionamide 0 Anti-tuberculosis - Ethionamide 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499807 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C8H10N2S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -818.593811373 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -818.5938114 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.0120 | 3.3829 | 1.6596 | 3.9016 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -69.3805 | -69.7138 | -73.0180 | 15.5980 | 3.7841 | -1.1619 |
Report data
This HTML file
