GENERAL INFO
| Title: | /AB-DB Nitrofurans - Tinidazole 0 Nitrofurans - Tinidazole 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500405 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C8H13N3O4S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1175.88125786 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1175.8812579 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.7483 | 2.9556 | 3.5436 | 4.9345 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -105.5091 | -110.7446 | -99.0854 | -7.9919 | 14.6341 | -3.6682 |
Report data
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