GENERAL INFO
| Title: | /36 36_NBO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/474701 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Funes, Ignacio |
| Formula: | C12H15BNS |
| Calculation type: | Single point Structure |
| Method(s): | UwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -944.104502394 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -944.1045024 | Eh |
Spin
S^2
S**2 before annihilation = 0.7585Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.1262 | -4.9254 | -0.3736 | 5.0663 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -92.9480 | -106.4154 | -92.6635 | 5.9980 | -1.7288 | 2.7344 |
Report data
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