Title: | tC-DEA+6H2O_tdcamb3_pc1_smd |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320102 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Pearce, Harrison |
Formula: | C15H30N4O7S |
Calculation type: | Single point Structure |
Method(s): | RCAM-B3LYP TD-FC |
Charge / Multiplicity: | 0 1 |
Energy | Value | Units |
---|---|---|
HF | -1732.7557604 | Eh |
X | Y | Z | Total |
---|---|---|---|
9.4718 | -8.8749 | -4.5824 | 13.7650 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-179.6037 | -170.4045 | -189.0320 | 45.0553 | 26.6344 | 20.0768 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|