GENERAL INFO
| Title: | /AB-DB Penicillins - Nafcillin -1 Penicillins - Nafcillin -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500463 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C21H21N2O5S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1696.79496928 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1696.7949693 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 19.8237 | 8.0596 | 4.5443 | 21.8767 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -304.0855 | -179.0916 | -193.1518 | -23.1870 | -2.3261 | 3.0652 |
Report data
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