GENERAL INFO
| Title: | /AB-DB Nitrofurans - Nifurtoinol 0 Nitrofurans - Nifurtoinol 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500053 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C9H8N4O6 |
| 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: | -1017.98999736 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1017.9899974 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.0108 | -1.2469 | -1.1899 | 5.2989 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -123.6806 | -113.0640 | -104.1666 | -4.9850 | 2.9272 | -0.7085 |
Report data
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