GENERAL INFO
| Title: | /AB-DB Nucleosides - Capuramycin 0 Nucleosides - Capuramycin 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500705 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C23H31N5O12 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2071.62352388 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2071.6235239 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.9166 | -5.4438 | 0.4358 | 8.8127 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -216.9470 | -228.4195 | -233.9173 | -10.9003 | -4.6854 | -4.4525 |
Report data
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