GENERAL INFO
| Title: | /AB-DB Anti-tuberculosis - Protionamide 0 Anti-tuberculosis - Protionamide 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499930 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C9H12N2S |
| 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: | -857.910571339 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -857.9105713 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.6245 | 2.6225 | 3.0173 | 4.0461 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -75.3369 | -79.4835 | -77.6082 | 14.4543 | 9.2955 | 1.5389 |
Report data
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