GENERAL INFO

Title: /Reaction_Intermediates_Transition_States A4_to_94_Int
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197992
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: -467.763046338 Eh

JOB |

Energies

Energy Value Units
SCF Done: -467.763046338 Eh
Zero-point correction 0.123600 Eh
Thermal correction to Energy 0.130803 Eh
Thermal correction to Enthalpy 0.131747 Eh
Thermal correction to Gibbs Free Energy 0.091757 Eh
Sum of electronic and zero-point Energies -467.639446 Eh
Sum of electronic and thermal Energies -467.632243 Eh
Sum of electronic and thermal Enthalpies -467.631299 Eh
Sum of electronic and thermal Free Energies -467.671289 Eh

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -464.960361736 Eh

alpha-alpha T2 = 0.6810763129e-01 E2 = -0.2045058248e+00
alpha-beta T2 = 0.3548158986e+00 E2 = -0.1102617448e+01
beta-beta T2 = 0.6810763129e-01 E2 = -0.2045058248e+00
ANorm 0.1221077869e+01
E2 -0.1511629097e+01
EUMP2 -0.46647199083350e+03
Energy Value Units
HF -464.9603617 Eh
MP2 -466.4719908 Eh
MP3 -466.4878692 Eh
MP4D -466.523261 Eh
MP4DQ -466.4846193 Eh
MP4SDQ -466.5074475 Eh
CCSD -466.5060451 Eh
CCSD(T) -466.5825544 Eh

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