GENERAL INFO

Title: /Fragments 109_fragment
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197998
Program: Gaussian 16 ES64L-G16RevC.01
Author: Haack, Alexander
Formula: C4H5N4
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: -374.213572866 Eh

JOB |

Energies

Energy Value Units
SCF Done: -374.213572866 Eh
Zero-point correction 0.097692 Eh
Thermal correction to Energy 0.104825 Eh
Thermal correction to Enthalpy 0.105769 Eh
Thermal correction to Gibbs Free Energy 0.066075 Eh
Sum of electronic and zero-point Energies -374.115881 Eh
Sum of electronic and thermal Energies -374.108748 Eh
Sum of electronic and thermal Enthalpies -374.107804 Eh
Sum of electronic and thermal Free Energies -374.147498 Eh

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -371.965740276 Eh

alpha-alpha T2 = 0.5325091528e-01 E2 = -0.1600619693e+00
alpha-beta T2 = 0.2899133556e+00 E2 = -0.8824318464e+00
beta-beta T2 = 0.5325091528e-01 E2 = -0.1600619693e+00
ANorm 0.1181700125e+01
E2 -0.1202555785e+01
EUMP2 -0.37316829606111e+03
Energy Value Units
HF -371.9657403 Eh
MP2 -373.1682961 Eh
MP3 -373.1865303 Eh
MP4D -373.2160528 Eh
MP4DQ -373.185649 Eh
MP4SDQ -373.2029799 Eh
CCSD -373.2018488 Eh
CCSD(T) -373.2616928 Eh

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