GENERAL INFO
| Title: | /AB-DB Sulphonamides - Sulfamylon +1 Sulphonamides - Sulfamylon +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499971 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C7H11N2O2S |
| 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: | -931.214044228 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -931.2140442 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -18.7440 | -0.2191 | 0.8946 | 18.7666 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 15.7039 | -69.6656 | -71.3890 | -1.9149 | 24.7218 | 0.8381 |
Report data
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