GENERAL INFO
| Title: | /AB-DB Anti-tuberculosis - Para-aminosalicylic acid -1 Anti-tuberculosis - Para-aminosalicylic acid -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500389 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C7H6NO3 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -550.821986623 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -550.8219866 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 12.5921 | 2.4665 | 0.8888 | 12.8621 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -98.1458 | -65.5973 | -66.4899 | -1.3743 | 5.5249 | -2.8090 |
Report data
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