GENERAL INFO

Title: /Parent A3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198008
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: -467.820022398 Eh

JOB |

Energies

Energy Value Units
SCF Done: -467.820022398 Eh
Zero-point correction 0.125134 Eh
Thermal correction to Energy 0.132392 Eh
Thermal correction to Enthalpy 0.133336 Eh
Thermal correction to Gibbs Free Energy 0.093431 Eh
Sum of electronic and zero-point Energies -467.694888 Eh
Sum of electronic and thermal Energies -467.687630 Eh
Sum of electronic and thermal Enthalpies -467.686686 Eh
Sum of electronic and thermal Free Energies -467.726592 Eh

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -465.009247861 Eh

alpha-alpha T2 = 0.7028023550e-01 E2 = -0.2087743028e+00
alpha-beta T2 = 0.3570137695e+00 E2 = -0.1107021196e+01
beta-beta T2 = 0.7028023550e-01 E2 = -0.2087743028e+00
ANorm 0.1223754159e+01
E2 -0.1524569801e+01
EUMP2 -0.46653381766182e+03
Energy Value Units
HF -465.0092479 Eh
MP2 -466.5338177 Eh
MP3 -466.5441006 Eh
MP4D -466.5802765 Eh
MP4DQ -466.5398058 Eh
MP4SDQ -466.5592448 Eh
CCSD -466.5578449 Eh
CCSD(T) -466.6336083 Eh

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