GENERAL INFO
| Title: | /AB-DB Efflux pumps inhibitors - MBX2319 0 Efflux pumps inhibitors - MBX2319 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500561 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C23H27N3O2S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1605.61478236 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1605.6147824 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.4908 | 4.5889 | -1.5888 | 4.8809 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -161.2542 | -204.7164 | -172.0615 | -3.6815 | 0.7053 | 2.9130 |
Report data
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