GENERAL INFO

Title: /Parent A1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198010
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: -467.822364591 Eh

JOB |

Energies

Energy Value Units
SCF Done: -467.822364591 Eh
Zero-point correction 0.125089 Eh
Thermal correction to Energy 0.132397 Eh
Thermal correction to Enthalpy 0.133342 Eh
Thermal correction to Gibbs Free Energy 0.093398 Eh
Sum of electronic and zero-point Energies -467.697276 Eh
Sum of electronic and thermal Energies -467.689967 Eh
Sum of electronic and thermal Enthalpies -467.689023 Eh
Sum of electronic and thermal Free Energies -467.728966 Eh

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -465.011610607 Eh

alpha-alpha T2 = 0.7058022425e-01 E2 = -0.2091441865e+00
alpha-beta T2 = 0.3576765662e+00 E2 = -0.1107602844e+01
beta-beta T2 = 0.7058022425e-01 E2 = -0.2091441865e+00
ANorm 0.1224269993e+01
E2 -0.1525891217e+01
EUMP2 -0.46653750182441e+03
Energy Value Units
HF -465.0116106 Eh
MP2 -466.5375018 Eh
MP3 -466.547471 Eh
MP4D -466.5838731 Eh
MP4DQ -466.5429967 Eh
MP4SDQ -466.5621222 Eh
CCSD -466.5609093 Eh
CCSD(T) -466.6367864 Eh

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