GENERAL INFO

Title: /HFIP_mechanism ²R1a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103241
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C6H7N2O3
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

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: -567.459661586 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8091 -0.0010 0.7861 11.8352

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7875 -58.1287 -63.2545 -0.0100 7.3353 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -567.459661586 Eh
Zero-point correction 0.133518 Eh
Thermal correction to Energy 0.143286 Eh
Thermal correction to Enthalpy 0.144230 Eh
Thermal correction to Gibbs Free Energy 0.097010 Eh
Sum of electronic and zero-point Energies -567.326144 Eh
Sum of electronic and thermal Energies -567.316375 Eh
Sum of electronic and thermal Enthalpies -567.315431 Eh
Sum of electronic and thermal Free Energies -567.362652 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8091 -0.0010 0.7861 11.8352

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7875 -58.1287 -63.2545 -0.0100 7.3353 0.0030

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