GENERAL INFO
| Title: | /AB-DB Lincosamides - Clindamycin +1 Lincosamides - Clindamycin +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499801 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C18H34ClN2O5S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2050.20493847 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2050.2049385 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -8.8724 | 3.0241 | -3.4260 | 9.9801 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -125.1670 | -146.4103 | -162.9899 | -2.5058 | 8.3440 | 7.3341 |
Report data
This HTML file
