GENERAL INFO

Title: /Parent A1_solv
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198006
Program: Gaussian 16 ES64L-G16RevC.01
Author: Haack, Alexander
Formula: C5H12N5O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP RCCSD - Grimme-D3
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -697.360569840 Eh

JOB |

Energies

Energy Value Units
SCF Done: -697.360569840 Eh
Zero-point correction 0.198593 Eh
Thermal correction to Energy 0.215040 Eh
Thermal correction to Enthalpy 0.215985 Eh
Thermal correction to Gibbs Free Energy 0.154752 Eh
Sum of electronic and zero-point Energies -697.161977 Eh
Sum of electronic and thermal Energies -697.145529 Eh
Sum of electronic and thermal Enthalpies -697.144585 Eh
Sum of electronic and thermal Free Energies -697.205818 Eh

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -693.300047272 Eh

alpha-alpha T2 = 0.9335629072e-01 E2 = -0.2985991440e+00
alpha-beta T2 = 0.4827521471e+00 E2 = -0.1613785372e+01
beta-beta T2 = 0.9335629072e-01 E2 = -0.2985991440e+00
ANorm 0.1292077679e+01
E2 -0.2210983660e+01
EUMP2 -0.69551103093156e+03
Energy Value Units
HF -693.3000473 Eh
MP2 -695.5110309 Eh
MP3 -695.5251287 Eh
MP4D -695.5735751 Eh
MP4DQ -695.5250828 Eh
MP4SDQ -695.5511388 Eh
CCSD -695.549176 Eh
CCSD(T) -695.6443418 Eh

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