Title: | 000109334 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85404 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 7 H 17 N 1 O 7 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: | -1255.02475444 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.2267 | -3.5878 | 1.2923 | 4.4159 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-93.1368 | -114.8852 | -115.2470 | 5.4192 | 8.8051 | -12.4583 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1255.02481457 | Eh |
Zero-point correction | 0.257764 | Eh |
Thermal correction to Energy | 0.277661 | Eh |
Thermal correction to Enthalpy | 0.278605 | Eh |
Thermal correction to Gibbs Free Energy | 0.207929 | Eh |
Sum of electronic and zero-point Energies | -1254.767051 | Eh |
Sum of electronic and thermal Energies | -1254.747153 | Eh |
Sum of electronic and thermal Enthalpies | -1254.746209 | Eh |
Sum of electronic and thermal Free Energies | -1254.816885 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.4689 | 0.1956 | -3.6555 | 4.4155 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-95.0560 | -120.9068 | -106.4496 | -13.5755 | -3.0156 | -7.9948 |