GENERAL INFO
| Title: | /AB-DB Sulphonamides - Sulfathiazole -1 Sulphonamides - Sulfathiazole -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500325 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C9H8N3O2S2 |
| 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: | -1458.84701436 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1458.8470144 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.0528 | -6.7346 | -0.6003 | 9.7702 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -109.3514 | -130.7445 | -114.2469 | -2.4235 | -1.6501 | -5.8265 |
Report data
This HTML file
