GENERAL INFO
| Title: | /AB-DB Sulphonamides - Phthalylsulfacetamide -2 Sulphonamides - Phthalylsulfacetamide -2 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500280 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C16H12N2O6S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -2 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1576.00386600 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1576.003866 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.7257 | -5.2403 | 3.1970 | 9.1059 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -339.4436 | -198.4116 | -167.7798 | -39.9638 | 18.9075 | -0.4306 |
Report data
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