Title: | 000058642 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/38216 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 12 H 12 I 3 N 1 O 5 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RPBEPBE |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -928.488323814 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.2437 | 1.9373 | -2.0407 | 2.8243 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-126.2398 | -159.2086 | -169.9958 | 9.1540 | 11.2552 | -0.5969 |
Energy | Value | Units |
---|---|---|
SCF Done: | -928.488321008 | Eh |
Zero-point correction | 0.223632 | Eh |
Thermal correction to Energy | 0.247852 | Eh |
Thermal correction to Enthalpy | 0.248796 | Eh |
Thermal correction to Gibbs Free Energy | 0.160555 | Eh |
Sum of electronic and zero-point Energies | -928.264689 | Eh |
Sum of electronic and thermal Energies | -928.240469 | Eh |
Sum of electronic and thermal Enthalpies | -928.239525 | Eh |
Sum of electronic and thermal Free Energies | -928.327766 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.2743 | 2.1014 | -1.8653 | 2.8232 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-124.6741 | -158.2363 | -172.0723 | 8.1032 | 7.8493 | -0.9072 |