GENERAL INFO

Title: /Mechanism_A fig1_int_VIII_noBF3
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2747
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nuñez Rapan, Gonzalo Dario
Formula: C8H9N2O2KS
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1567.99548886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0765 9.0702 -9.1839 13.8703

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1088 -108.0559 -105.2126 -18.9359 8.3648 -10.5233

JOB |

Energies

Energy Value Units
SCF Done: -1567.99548886 Eh
Zero-point correction 0.163838 Eh
Thermal correction to Energy 0.178700 Eh
Thermal correction to Enthalpy 0.179644 Eh
Thermal correction to Gibbs Free Energy 0.119459 Eh
Sum of electronic and zero-point Energies -1567.831651 Eh
Sum of electronic and thermal Energies -1567.816789 Eh
Sum of electronic and thermal Enthalpies -1567.815845 Eh
Sum of electronic and thermal Free Energies -1567.876029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0765 9.0702 -9.1839 13.8703

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1089 -108.0559 -105.2126 -18.9359 8.3648 -10.5233

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