GENERAL INFO

Title: /Reaction_Intermediates_Transition_States A1_to_94_Int
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197994
Program: Gaussian 16 ES64L-G16RevC.01
Author: Haack, Alexander
Formula: C5H6N5
Calculation type: Geometry optimization Minimum
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: -467.745764967 Eh

JOB |

Energies

Energy Value Units
SCF Done: -467.745764967 Eh
Zero-point correction 0.123242 Eh
Thermal correction to Energy 0.130423 Eh
Thermal correction to Enthalpy 0.131367 Eh
Thermal correction to Gibbs Free Energy 0.091329 Eh
Sum of electronic and zero-point Energies -467.622523 Eh
Sum of electronic and thermal Energies -467.615342 Eh
Sum of electronic and thermal Enthalpies -467.614398 Eh
Sum of electronic and thermal Free Energies -467.654436 Eh

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -464.941696070 Eh

alpha-alpha T2 = 0.6785266527e-01 E2 = -0.2039737665e+00
alpha-beta T2 = 0.3592739709e+00 E2 = -0.1108059352e+01
beta-beta T2 = 0.6785266527e-01 E2 = -0.2039737665e+00
ANorm 0.1222693462e+01
E2 -0.1516006885e+01
EUMP2 -0.46645770295465e+03
Energy Value Units
HF -464.9416961 Eh
MP2 -466.457703 Eh
MP3 -466.4751522 Eh
MP4D -466.5119732 Eh
MP4DQ -466.4734443 Eh
MP4SDQ -466.4954992 Eh
CCSD -466.493583 Eh
CCSD(T) -466.5694443 Eh

Report data Creative Commons License
This HTML file Creative Commons License