GENERAL INFO
| Title: | /AB-DB Anti-tuberculosis - Cycloserine 0 Anti-tuberculosis - Cycloserine 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500657 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C3H6N2O2 |
| 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: | -377.771464686 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -377.7714647 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.8791 | -8.9454 | -0.0077 | 10.7044 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -40.0588 | -42.7497 | -38.0041 | -7.2144 | -1.1130 | 1.2454 |
Report data
This HTML file
