Title: | im2-tz |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/315314 |
Program: | Gaussian 16 ES64L-G16RevC.02 |
Author: | Phung, Quan |
Formula: | C36H35N2O3PS |
Calculation type: | Single point Structure |
Method(s): | UB3LYP |
Charge / Multiplicity: | 0 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2468.59210956 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2468.5921096 | Eh |
X | Y | Z | Total |
---|---|---|---|
15.8136 | -4.4489 | -3.8161 | 16.8649 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-200.5274 | -253.3965 | -254.2571 | 35.5841 | -2.2545 | 11.7805 |