GENERAL INFO
| Title: | /generics/BS2 NHC |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/69027 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Jover Modrego, Jesús |
| Formula: | C5H8N2 |
| Calculation type: | Single point Structure |
| Method(s): | b3lyp nosymm cphf - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | 1,4-Dioxane |
| Eps= 2.209900 | |
| Eps(inf)= 2.023222 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -304.937272734 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -304.9372727 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.0507 | 0.0002 | -0.0029 | 3.0507 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -21.2273 | -31.3122 | -44.6899 | -1.9287 | 0.0158 | -1.5390 |
Report data
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