GENERAL INFO
| Title: | /AB-DB Cephalosporins - Ceftolozane 0 Cephalosporins - Ceftolozane 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499824 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C23H30N12O8S2 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2949.58514730 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2949.5851473 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 22.2529 | 5.3893 | -22.8557 | 32.3515 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -146.5853 | -207.9815 | -308.1526 | 58.3813 | -41.2140 | 13.9131 |
Report data
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