GENERAL INFO
| Title: | trans-tz |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/315307 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Phung, Quan |
| Formula: | C36H35N2O3PS |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2468.62888235 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2468.6288823 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.0476 | -8.7125 | -16.3614 | 18.5661 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -124.5485 | -253.7568 | -324.0327 | 1.9636 | 6.1263 | -45.1283 |
Report data
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