GENERAL INFO
| Title: | /AB-DB Beta lactamase inhibitors - Thienamycin 0 Beta lactamase inhibitors - Thienamycin 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499897 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C11H16N2O4S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1237.25634511 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1237.2563451 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -21.3626 | -22.7225 | -0.2568 | 31.1887 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -14.4301 | -138.2771 | -109.7200 | 56.0829 | -8.5036 | 1.3037 |
Report data
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