GENERAL INFO
| Title: | /AB-DB Carbapenems - Olivanic_acid 0 Carbapenems - Olivanic_acid 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499999 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C11H14N2O4S |
| 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: | -1236.03163072 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1236.0316307 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -17.5801 | -22.2485 | -0.8093 | 28.3674 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -32.4067 | -131.2545 | -108.1382 | 55.0210 | -8.5539 | 1.4970 |
Report data
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