GENERAL INFO
| Title: | /AB-DB Carbapenems - Sanfetrinem -1 Carbapenems - Sanfetrinem -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500096 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C14H18NO5 |
| 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: | -975.224885410 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -975.2248854 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.9973 | -13.5445 | 1.8853 | 14.9324 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -131.8424 | -169.9826 | -120.2434 | -1.6754 | -2.5126 | 6.5948 |
Report data
This HTML file
