GENERAL INFO
| Title: | cisd-cis-tz |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/315322 |
| 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: | -2468.61891199 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2468.618912 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.3603 | -15.8407 | 17.2874 | 23.4502 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -124.7796 | -294.8707 | -303.3933 | -3.5873 | -0.9556 | 44.5445 |
Report data
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