GENERAL INFO
| Title: | /AB-DB Anti-tuberculosis - Terizidone -2 Anti-tuberculosis - Terizidone -2 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499839 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C22H18N4O6 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -2 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1519.42172436 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1519.4217244 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 19.7191 | -3.9751 | -11.9558 | 23.4006 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -551.4812 | -233.5837 | -217.0871 | 42.5567 | 16.4470 | 3.0967 |
Report data
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