Title: | 000119445 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/90183 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 10 H 7 N 3 |
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: | -548.739308347 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.8047 | 0.4574 | 0.1822 | 2.8476 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-79.1650 | -66.1742 | -78.8293 | 0.1866 | -0.0283 | 2.2216 |
Energy | Value | Units |
---|---|---|
SCF Done: | -548.739318578 | Eh |
Zero-point correction | 0.147033 | Eh |
Thermal correction to Energy | 0.156838 | Eh |
Thermal correction to Enthalpy | 0.157782 | Eh |
Thermal correction to Gibbs Free Energy | 0.111352 | Eh |
Sum of electronic and zero-point Energies | -548.592286 | Eh |
Sum of electronic and thermal Energies | -548.582480 | Eh |
Sum of electronic and thermal Enthalpies | -548.581536 | Eh |
Sum of electronic and thermal Free Energies | -548.627966 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.7667 | 0.6730 | 0.0002 | 2.8474 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-78.9068 | -65.8681 | -79.2041 | -0.7809 | -0.0105 | 0.0059 |