Title: | 000104946 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/86946 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 27 H 25 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: | -1795.66466382 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.6875 | -2.7307 | -3.1755 | 7.0632 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-189.6313 | -171.8803 | -201.4098 | 12.4710 | -6.5370 | -17.2524 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1795.66468028 | Eh |
Zero-point correction | 0.453704 | Eh |
Thermal correction to Energy | 0.483799 | Eh |
Thermal correction to Enthalpy | 0.484744 | Eh |
Thermal correction to Gibbs Free Energy | 0.387333 | Eh |
Sum of electronic and zero-point Energies | -1795.210976 | Eh |
Sum of electronic and thermal Energies | -1795.180881 | Eh |
Sum of electronic and thermal Enthalpies | -1795.179937 | Eh |
Sum of electronic and thermal Free Energies | -1795.277347 | Eh |
X | Y | Z | Total |
---|---|---|---|
6.3005 | 1.3236 | -2.9043 | 7.0628 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-179.1141 | -190.4446 | -193.8014 | 12.0799 | 16.7038 | 16.5622 |