GENERAL INFO

Title: /HFIP_mechanism I1a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103238
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C5H4N2O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -452.481261048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1699 0.0001 -0.0004 2.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3801 -44.5221 -50.2533 0.0005 -0.0007 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -452.481261048 Eh
Zero-point correction 0.091585 Eh
Thermal correction to Energy 0.098284 Eh
Thermal correction to Enthalpy 0.099228 Eh
Thermal correction to Gibbs Free Energy 0.059379 Eh
Sum of electronic and zero-point Energies -452.389676 Eh
Sum of electronic and thermal Energies -452.382977 Eh
Sum of electronic and thermal Enthalpies -452.382033 Eh
Sum of electronic and thermal Free Energies -452.421882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1699 0.0001 -0.0004 2.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3801 -44.5221 -50.2533 0.0005 -0.0007 0.0062

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