GENERAL INFO
| Title: | /AB-DB Nucleosides - A-500359A 0 Nucleosides - A-500359A 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500166 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C24H33N5O12 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2110.94480994 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2110.9448099 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 10.4903 | -4.0937 | 0.2422 | 11.2634 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -232.2504 | -244.1362 | -241.1352 | -21.8977 | -6.1995 | -7.7713 |
Report data
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