GENERAL INFO
| Title: | /AB-DB Nitrofurans - Furaltadone +1 Nitrofurans - Furaltadone +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500276 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C13H17N4O6 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1175.56871249 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1175.5687125 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 20.0980 | -3.2830 | 0.1240 | 20.3648 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -62.8029 | -147.4305 | -115.3257 | -35.7553 | -2.7855 | -4.6785 |
Report data
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