GENERAL INFO
| Title: | /AB-DB Cephalosporins - Cefsulodin -1 Cephalosporins - Cefsulodin -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500347 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C22H19N4O8S2 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2466.94546733 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2466.9454673 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -31.2258 | 20.2239 | -5.1500 | 37.5577 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -353.5767 | -267.6340 | -224.2915 | -33.8229 | -9.6711 | -2.6577 |
Report data
This HTML file
