GENERAL INFO

Title: /Reaction_Intermediates_Transition_States A4_to_94_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197991
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

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -467.712540311 Eh

JOB |

Energies

Energy Value Units
SCF Done: -467.712540311 Eh
Zero-point correction 0.119148 Eh
Thermal correction to Energy 0.126225 Eh
Thermal correction to Enthalpy 0.127169 Eh
Thermal correction to Gibbs Free Energy 0.087544 Eh
Sum of electronic and zero-point Energies -467.593392 Eh
Sum of electronic and thermal Energies -467.586316 Eh
Sum of electronic and thermal Enthalpies -467.585371 Eh
Sum of electronic and thermal Free Energies -467.624997 Eh

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -464.886193272 Eh

alpha-alpha T2 = 0.7347995141e-01 E2 = -0.2129842373e+00
alpha-beta T2 = 0.3654090943e+00 E2 = -0.1115707750e+01
beta-beta T2 = 0.7347995141e-01 E2 = -0.2129842373e+00
ANorm 0.1229784126e+01
E2 -0.1541676224e+01
EUMP2 -0.46642786949632e+03
Energy Value Units
HF -464.8861933 Eh
MP2 -466.4278695 Eh
MP3 -466.4311702 Eh
MP4D -466.4689878 Eh
MP4DQ -466.4262112 Eh
MP4SDQ -466.4479263 Eh
CCSD -466.4467403 Eh
CCSD(T) -466.527375 Eh

Report data Creative Commons License
This HTML file Creative Commons License