Title: | /Reaction_Intermediates_Transition_States A2_to_A4_TS |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197995 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Haack, Alexander |
Formula: | C5H6N5 |
Calculation type: | Geometry optimization TS |
Method(s): | RB3LYP RCCSD |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -467.714844873 | Eh |
Zero-point correction | 0.118184 | Eh |
Thermal correction to Energy | 0.125675 | Eh |
Thermal correction to Enthalpy | 0.126620 | Eh |
Thermal correction to Gibbs Free Energy | 0.085516 | Eh |
Sum of electronic and zero-point Energies | -467.596661 | Eh |
Sum of electronic and thermal Energies | -467.589170 | Eh |
Sum of electronic and thermal Enthalpies | -467.588225 | Eh |
Sum of electronic and thermal Free Energies | -467.629328 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -464.877367877 | Eh |
alpha-alpha | T2 = | 0.7356139904e-01 | E2 = | -0.2145301361e+00 |
alpha-beta | T2 = | 0.3681493959e+00 | E2 = | -0.1122372597e+01 |
beta-beta | T2 = | 0.7356139904e-01 | E2 = | -0.2145301361e+00 |
ANorm | 0.1230963929e+01 | |||
E2 | -0.1551432869e+01 | |||
EUMP2 | -0.46642880074570e+03 |
Energy | Value | Units |
---|---|---|
HF | -464.8773679 | Eh |
MP2 | -466.4288007 | Eh |
MP3 | -466.4287943 | Eh |
MP4D | -466.4672001 | Eh |
MP4DQ | -466.4244416 | Eh |
MP4SDQ | -466.4467796 | Eh |
CCSD | -466.4454133 | Eh |
CCSD(T) | -466.526693 | Eh |