GENERAL INFO
| Title: | /AB-DB Efflux pumps inhibitors - MBX3132 0 Efflux pumps inhibitors - MBX3132 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500302 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C27H34N4O3S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1892.28717009 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1892.2871701 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.1584 | 3.1721 | -1.0817 | 4.6052 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -168.1320 | -235.1492 | -221.4349 | 38.2975 | 14.4780 | -7.6115 |
Report data
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