GENERAL INFO
| Title: | /AB-DB Sulphonamides - Sulfisoxazole -1 Sulphonamides - Sulfisoxazole -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499865 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C11H12N3O3S |
| 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: | -1214.47876590 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1214.4787659 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -7.9091 | 6.2705 | -0.0693 | 10.0935 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -119.6842 | -135.1995 | -114.2776 | 7.4614 | -0.1087 | 0.6627 |
Report data
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