GENERAL INFO
| Title: | /AB-DB Sulphonamides - Sulfanilamide 0 Sulphonamides - Sulfanilamide 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499834 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C6H8N2O2S |
| 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: | -891.545688654 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -891.5456887 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.3149 | -0.3656 | 4.2822 | 6.8351 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -55.2024 | -69.0545 | -72.0805 | -1.9923 | 5.8393 | 0.3490 |
Report data
This HTML file
