Title: | 000108744 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85784 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 9 H 5 Cl 1 N 4 |
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: | -1024.11516910 | Eh |
X | Y | Z | Total |
---|---|---|---|
-6.5887 | -0.6853 | 0.0001 | 6.6242 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-95.0224 | -94.4383 | -88.9149 | 6.9239 | 0.0008 | 0.0005 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1024.11512131 | Eh |
Zero-point correction | 0.123246 | Eh |
Thermal correction to Energy | 0.135684 | Eh |
Thermal correction to Enthalpy | 0.136628 | Eh |
Thermal correction to Gibbs Free Energy | 0.082806 | Eh |
Sum of electronic and zero-point Energies | -1023.991875 | Eh |
Sum of electronic and thermal Energies | -1023.979437 | Eh |
Sum of electronic and thermal Enthalpies | -1023.978493 | Eh |
Sum of electronic and thermal Free Energies | -1024.032316 | Eh |
X | Y | Z | Total |
---|---|---|---|
6.5340 | -1.0883 | -0.0001 | 6.6240 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-98.8551 | -93.0904 | -88.9141 | -8.0976 | 0.0008 | -0.0005 |