GENERAL INFO

Title: /HFIP_mechanism ts_rad_OMe_release
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103263
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C6H7N2O3
Calculation type: Geometry optimization TS
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 298.150 K
Pressure 1.00000 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: -567.437357890 Eh
Zero-point correction 0.130745 Eh
Thermal correction to Energy 0.140696 Eh
Thermal correction to Enthalpy 0.141641 Eh
Thermal correction to Gibbs Free Energy 0.093017 Eh
Sum of electronic and zero-point Energies -567.306613 Eh
Sum of electronic and thermal Energies -567.296662 Eh
Sum of electronic and thermal Enthalpies -567.295717 Eh
Sum of electronic and thermal Free Energies -567.344341 Eh

Spin

S^2

S**2 before annihilation = 0.7720

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4027 0.0001 -1.5968 5.6337

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4130 -57.2734 -64.6588 0.0011 -2.1175 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -567.437357890 Eh
Zero-point correction 0.130745 Eh
Thermal correction to Energy 0.140696 Eh
Thermal correction to Enthalpy 0.141641 Eh
Thermal correction to Gibbs Free Energy 0.093017 Eh
Sum of electronic and zero-point Energies -567.306613 Eh
Sum of electronic and thermal Energies -567.296662 Eh
Sum of electronic and thermal Enthalpies -567.295717 Eh
Sum of electronic and thermal Free Energies -567.344341 Eh

Spin

S^2

S**2 before annihilation = 0.7720

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4027 0.0001 -1.5968 5.6337

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4130 -57.2734 -64.6588 0.0011 -2.1175 -0.0001

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