GENERAL INFO
| Title: | /AB-DB Sulphonamides - Sulfamazone -2 Sulphonamides - Sulfamazone -2 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500337 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C23H22N6O7S2 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -2 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2541.06654820 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2541.0665482 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.6520 | 18.6867 | 8.9551 | 22.0893 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -440.2971 | -329.4615 | -250.0206 | 35.4361 | -10.7230 | -11.0359 |
Report data
This HTML file
