GENERAL INFO
| Title: | /AB-DB Nitrofurans - Nifurzide 0 Nitrofurans - Nifurzide 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500459 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C12H8N4O6S |
| 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: | -1530.36217255 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1530.3621725 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.9537 | -10.6813 | -0.0012 | 10.8585 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -200.7512 | -133.3328 | -134.3574 | 18.6120 | 0.0476 | -0.0025 |
Report data
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