GENERAL INFO

Title: /Reaction_Intermediates_Transition_States A1_to_94_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197993
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: -467.666125199 Eh

JOB |

Energies

Energy Value Units
SCF Done: -467.666125199 Eh
Zero-point correction 0.117434 Eh
Thermal correction to Energy 0.124450 Eh
Thermal correction to Enthalpy 0.125394 Eh
Thermal correction to Gibbs Free Energy 0.085842 Eh
Sum of electronic and zero-point Energies -467.548691 Eh
Sum of electronic and thermal Energies -467.541675 Eh
Sum of electronic and thermal Enthalpies -467.540731 Eh
Sum of electronic and thermal Free Energies -467.580284 Eh

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -464.828913452 Eh

alpha-alpha T2 = 0.7301683261e-01 E2 = -0.2127233313e+00
alpha-beta T2 = 0.3745217086e+00 E2 = -0.1127194414e+01
beta-beta T2 = 0.7301683261e-01 E2 = -0.2127233313e+00
ANorm 0.1233108014e+01
E2 -0.1552641077e+01
EUMP2 -0.46638155452820e+03
Energy Value Units
HF -464.8289135 Eh
MP2 -466.3815545 Eh
MP3 -466.3855242 Eh
MP4D -466.4248062 Eh
MP4DQ -466.3821279 Eh
MP4SDQ -466.4054203 Eh
CCSD -466.4029422 Eh
CCSD(T) -466.4848231 Eh

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