GENERAL INFO
| Title: | /AB-DB Sulphonamides - Sulfathiourea -1 Sulphonamides - Sulfathiourea -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500187 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C7H8N3O2S2 |
| 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: | -1382.66327981 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1382.6632798 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 12.1451 | -2.1471 | 3.8612 | 12.9237 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -124.6760 | -120.8243 | -97.0495 | -19.9052 | -12.9676 | -4.2483 |
Report data
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