GENERAL INFO
| Title: | /AB-DB Oxacephem - Flomoxef -1 Oxacephem - Flomoxef -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500461 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C15H17F2N6O7S2 |
| 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: | -2432.93274072 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2432.9327407 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.9939 | 9.7693 | 6.1619 | 11.9319 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -235.4425 | -233.7591 | -225.5028 | 17.6568 | 53.5490 | -36.5405 |
Report data
This HTML file
