GENERAL INFO
| Title: | /AB-DB Nitrofurans - Nitrofurantoin 0 Nitrofurans - Nitrofurantoin 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500403 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C8H6N4O5 |
| 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: | -903.464697217 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -903.4646972 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.6655 | 0.9402 | -0.0000 | 3.7841 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -121.8483 | -103.3956 | -91.3999 | 9.2870 | -0.0002 | 0.0003 |
Report data
This HTML file
