GENERAL INFO
| Title: | /AB-DB Penicillins - Penamecillin 0 Penicillins - Penamecillin 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500135 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C19H22N2O6S |
| 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: | -1696.36178081 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1696.3617808 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.0004 | 4.2647 | 0.2699 | 5.2214 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -148.9259 | -172.7628 | -173.8709 | -0.2510 | -13.2422 | -4.1061 |
Report data
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