Title: | 000055990 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/36773 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 7 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: | -583.131974229 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.5352 | -2.1813 | -2.8074 | 3.8725 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-113.6380 | -118.4521 | -130.0282 | 6.8399 | -8.3888 | 0.2944 |
Energy | Value | Units |
---|---|---|
SCF Done: | -583.131938872 | Eh |
Zero-point correction | 0.099145 | Eh |
Thermal correction to Energy | 0.114274 | Eh |
Thermal correction to Enthalpy | 0.115218 | Eh |
Thermal correction to Gibbs Free Energy | 0.049471 | Eh |
Sum of electronic and zero-point Energies | -583.032794 | Eh |
Sum of electronic and thermal Energies | -583.017665 | Eh |
Sum of electronic and thermal Enthalpies | -583.016721 | Eh |
Sum of electronic and thermal Free Energies | -583.082468 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.4322 | 2.0815 | 2.9341 | 3.8721 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-112.6902 | -118.0926 | -128.3897 | -5.2821 | 12.0240 | -0.2381 |