GENERAL INFO
| Title: | /AB-DB Efflux pumps inhibitors - MBX2931 +1 Efflux pumps inhibitors - MBX2931 +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500751 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C28H39N4O4S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2008.33140564 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2008.3314056 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.6636 | 22.0038 | 0.4179 | 22.4965 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -205.0982 | -142.8467 | -203.7838 | -9.7675 | 0.9548 | -2.5645 |
Report data
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