GENERAL INFO
| Title: | /AB-DB Efflux pumps inhibitors - PAbN +2 Efflux pumps inhibitors - PAbN +2 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500399 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C25H32N6O2 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1450.51186719 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1450.5118672 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 28.7261 | 7.4771 | -0.9810 | 29.6995 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -2.3727 | 18.3531 | -176.7746 | 75.2709 | 5.3369 | -23.2353 |
Report data
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