GENERAL INFO

Title: /Parent A2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198009
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: -467.822376537 Eh

JOB |

Energies

Energy Value Units
SCF Done: -467.822376537 Eh
Zero-point correction 0.125044 Eh
Thermal correction to Energy 0.132408 Eh
Thermal correction to Enthalpy 0.133353 Eh
Thermal correction to Gibbs Free Energy 0.093219 Eh
Sum of electronic and zero-point Energies -467.697333 Eh
Sum of electronic and thermal Energies -467.689968 Eh
Sum of electronic and thermal Enthalpies -467.689024 Eh
Sum of electronic and thermal Free Energies -467.729157 Eh

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -465.011719848 Eh

alpha-alpha T2 = 0.7042701887e-01 E2 = -0.2089423831e+00
alpha-beta T2 = 0.3557280485e+00 E2 = -0.1105439528e+01
beta-beta T2 = 0.7042701887e-01 E2 = -0.2089423831e+00
ANorm 0.1223348718e+01
E2 -0.1523324294e+01
EUMP2 -0.46653504414235e+03
Energy Value Units
HF -465.0117198 Eh
MP2 -466.5350441 Eh
MP3 -466.5447644 Eh
MP4D -466.5806415 Eh
MP4DQ -466.5401486 Eh
MP4SDQ -466.5601688 Eh
CCSD -466.5591382 Eh
CCSD(T) -466.635344 Eh

Report data Creative Commons License
This HTML file Creative Commons License