Title: | 000119213 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/89203 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 5 H 9 N 1 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: | -723.451457596 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.8224 | -0.6964 | -0.2694 | 1.1108 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-53.2774 | -56.9026 | -57.4098 | -0.8483 | -0.0512 | 2.3952 |
Energy | Value | Units |
---|---|---|
SCF Done: | -723.451421241 | Eh |
Zero-point correction | 0.134659 | Eh |
Thermal correction to Energy | 0.143363 | Eh |
Thermal correction to Enthalpy | 0.144307 | Eh |
Thermal correction to Gibbs Free Energy | 0.099712 | Eh |
Sum of electronic and zero-point Energies | -723.316763 | Eh |
Sum of electronic and thermal Energies | -723.308059 | Eh |
Sum of electronic and thermal Enthalpies | -723.307115 | Eh |
Sum of electronic and thermal Free Energies | -723.351710 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.7441 | 0.7680 | -0.3009 | 1.1109 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-53.0544 | -56.7196 | -57.5185 | -1.0755 | 0.2668 | -2.4783 |