GENERAL INFO
| Title: | /AB-DB Sulphonamides - Sulfabenzamide -1 Sulphonamides - Sulfabenzamide -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499969 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C13H11N2O3S |
| 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: | -1235.39270838 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1235.3927084 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.4397 | 8.6227 | -0.0221 | 10.1952 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -118.0921 | -145.0260 | -120.4569 | 4.3500 | 0.0166 | 2.6676 |
Report data
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