GENERAL INFO
| Title: | /AB-DB Sulphonamides - Sulfamethoxazole -1 Sulphonamides - Sulfamethoxazole -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500366 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C10H10N3O3S |
| 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: | -1175.14653459 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1175.1465346 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.2418 | -6.3316 | -0.8482 | 8.9313 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -105.5117 | -121.8830 | -110.8709 | 9.5275 | 3.4618 | -5.7361 |
Report data
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