Title: | 000104532 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/87123 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 5 H 6 O 4 |
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: | -494.454649343 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.5855 | -4.5024 | -0.4132 | 5.7704 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-51.6916 | -52.0405 | -53.2684 | -7.3602 | -0.1712 | 0.6937 |
Energy | Value | Units |
---|---|---|
SCF Done: | -494.454628993 | Eh |
Zero-point correction | 0.109121 | Eh |
Thermal correction to Energy | 0.117293 | Eh |
Thermal correction to Enthalpy | 0.118237 | Eh |
Thermal correction to Gibbs Free Energy | 0.074976 | Eh |
Sum of electronic and zero-point Energies | -494.345508 | Eh |
Sum of electronic and thermal Energies | -494.337336 | Eh |
Sum of electronic and thermal Enthalpies | -494.336392 | Eh |
Sum of electronic and thermal Free Energies | -494.379653 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.5999 | 4.4545 | 0.7043 | 5.7704 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-52.1489 | -52.6341 | -53.1913 | 7.7941 | 0.8260 | 0.6710 |