Title: | tC-DEA+6H2O_tdpbe_ccpVTZ@ccpVDZ_smd |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320098 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Pearce, Harrison |
Formula: | C15H30N4O7S |
Calculation type: | Single point Structure |
Method(s): | RPBE1PBE TD-FC |
Charge / Multiplicity: | 0 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1732.43518232 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1732.4351823 | Eh |
X | Y | Z | Total |
---|---|---|---|
-8.9675 | 8.6884 | -4.6050 | 13.3082 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-172.1746 | -173.5839 | -184.1400 | 46.1406 | -28.1829 | -14.1977 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|