Title: | 000055475 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/37075 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 8 H 4 I 3 N 1 O 3 |
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: | -621.214745113 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.3409 | 1.0063 | 2.0515 | 2.3103 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-123.9244 | -115.5804 | -136.6250 | 2.0629 | 20.7089 | 2.5087 |
Energy | Value | Units |
---|---|---|
SCF Done: | -621.214743488 | Eh |
Zero-point correction | 0.105339 | Eh |
Thermal correction to Energy | 0.121295 | Eh |
Thermal correction to Enthalpy | 0.122239 | Eh |
Thermal correction to Gibbs Free Energy | 0.056346 | Eh |
Sum of electronic and zero-point Energies | -621.109405 | Eh |
Sum of electronic and thermal Energies | -621.093449 | Eh |
Sum of electronic and thermal Enthalpies | -621.092504 | Eh |
Sum of electronic and thermal Free Energies | -621.158397 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.2323 | 1.2706 | -1.9162 | 2.3109 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-120.1655 | -113.4926 | -142.0389 | -4.2812 | 18.0828 | -1.1327 |