GENERAL INFO
| Title: | /AB-DB Nitrofurans - Nitrofurazone 0 Nitrofurans - Nitrofurazone 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500205 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C6H6N4O4 |
| 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: | -752.015138950 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -752.015139 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.3903 | -2.6519 | 0.8654 | 6.9726 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -86.3003 | -74.2783 | -78.0992 | -27.4838 | 4.4524 | -0.8345 |
Report data
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