GENERAL INFO
| Title: | /AB-DB Sulphonamides - Sulfathiazole 0 Sulphonamides - Sulfathiazole 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500264 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C9H9N3O2S2 |
| 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: | -1459.39250452 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1459.3925045 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.6352 | -6.0773 | -2.5712 | 7.5338 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -77.5381 | -111.9495 | -102.3956 | -4.8254 | 1.9709 | -8.4397 |
Report data
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