GENERAL INFO
| Title: | Figure3_1_SCH2TMS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/314204 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Cao, Yumeng |
| Formula: | C18H21CrNO5SiS |
| Calculation type: | Single point Structure |
| Method(s): | RPW6B95D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2864.71653620 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2864.7165362 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -7.7488 | -0.0961 | 1.4461 | 7.8831 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -189.5082 | -192.2384 | -178.1270 | 9.4134 | -7.3838 | -1.7424 |
Report data
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