Title: | 000112534 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/88020 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 13 H 17 N 1 O 4 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: | -1257.83898953 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.9407 | -1.8942 | -5.7245 | 6.3344 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-94.4625 | -132.0522 | -127.6837 | 9.8556 | -0.0909 | 10.5001 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1257.83894402 | Eh |
Zero-point correction | 0.277405 | Eh |
Thermal correction to Energy | 0.297098 | Eh |
Thermal correction to Enthalpy | 0.298042 | Eh |
Thermal correction to Gibbs Free Energy | 0.226575 | Eh |
Sum of electronic and zero-point Energies | -1257.561539 | Eh |
Sum of electronic and thermal Energies | -1257.541847 | Eh |
Sum of electronic and thermal Enthalpies | -1257.540902 | Eh |
Sum of electronic and thermal Free Energies | -1257.612369 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.8105 | 2.1393 | -5.2580 | 6.3343 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-104.3256 | -117.2468 | -131.9599 | 17.9513 | 6.4693 | -9.0675 |