GENERAL INFO
| Title: | /AB-DB Sulphonamides - Sulfacetamide -1 Sulphonamides - Sulfacetamide -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500176 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C8H9N2O3S |
| 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: | -1043.64210168 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1043.6421017 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 11.7386 | 3.4341 | -0.1581 | 12.2316 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -109.5104 | -104.3628 | -90.2948 | -10.3626 | 0.4885 | 1.2744 |
Report data
This HTML file
