GENERAL INFO
| Title: | /AB-DB Penicillins - Methicillin -1 Penicillins - Methicillin -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499963 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C17H19N2O6S |
| 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: | -1618.34326630 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1618.3432663 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -20.0623 | 9.5995 | -1.5837 | 22.2969 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -269.2444 | -168.6547 | -169.6944 | 23.0304 | -10.1771 | 4.3873 |
Report data
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