GENERAL INFO
| Title: | /AB-DB Efflux pumps inhibitors - MBX2931 0 Efflux pumps inhibitors - MBX2931 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499953 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C28H38N4O4S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2007.94610358 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2007.9461036 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.2010 | 8.0937 | 2.0976 | 8.3635 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -234.8656 | -239.8432 | -214.8166 | -1.7087 | 0.2767 | 4.7044 |
Report data
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