Title: | 000065804 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/38273 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 8 H 7 I 1 N 2 O 1 S 1 |
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: | -902.422105825 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.2044 | 3.2636 | 0.0544 | 4.5741 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-83.8566 | -96.9219 | -98.4698 | -8.4860 | 0.6663 | -0.5042 |
Energy | Value | Units |
---|---|---|
SCF Done: | -902.422097553 | Eh |
Zero-point correction | 0.133607 | Eh |
Thermal correction to Energy | 0.147516 | Eh |
Thermal correction to Enthalpy | 0.148460 | Eh |
Thermal correction to Gibbs Free Energy | 0.088851 | Eh |
Sum of electronic and zero-point Energies | -902.288490 | Eh |
Sum of electronic and thermal Energies | -902.274582 | Eh |
Sum of electronic and thermal Enthalpies | -902.273637 | Eh |
Sum of electronic and thermal Free Energies | -902.333246 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.1214 | -3.3435 | -0.0016 | 4.5740 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-94.4373 | -97.1448 | -98.5063 | 13.9793 | -0.0302 | -0.0064 |