GENERAL INFO
| Title: | /noDisp/complexes sin-scntame4piram |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15328 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 5 H 12 N 1 S 1 Ta 1 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -707.709562373 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -707.7095624 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.1352 | -1.7004 | -0.0004 | 3.5666 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -90.7742 | -79.7777 | -78.9902 | 5.5733 | 0.0019 | 0.0001 |
Report data
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