GENERAL INFO
| Title: | /AB-DB Cephalosporins - Cefpirome 0 Cephalosporins - Cefpirome 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499949 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C22H22N6O5S2 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2352.50459940 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2352.5045994 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -10.3688 | -12.7539 | -5.0976 | 17.2093 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -67.4852 | -242.8900 | -211.6096 | 43.8697 | 36.3361 | -22.7887 |
Report data
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