GENERAL INFO
| Title: | /AB-DB Nitroimidazole - Secnidazole 0 Nitroimidazole - Secnidazole 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500230 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C7H11N3O3 |
| 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: | -663.210877976 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -663.210878 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.2389 | 1.5085 | -0.8154 | 3.6648 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -83.0774 | -83.7625 | -71.6569 | -3.8471 | -2.8079 | -1.7306 |
Report data
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