GENERAL INFO

Title: /Mechanism_B fig2_intIX
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2756
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nuñez Rapan, Gonzalo Dario
Formula: C8H10BF3N2O2S
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: -1293.16756871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2520 12.5590 -8.7762 17.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7692 -95.2566 -114.5333 19.5304 -1.9646 -3.9929

JOB |

Energies

Energy Value Units
SCF Done: -1293.16756871 Eh
Zero-point correction 0.192680 Eh
Thermal correction to Energy 0.209196 Eh
Thermal correction to Enthalpy 0.210140 Eh
Thermal correction to Gibbs Free Energy 0.148363 Eh
Sum of electronic and zero-point Energies -1292.974888 Eh
Sum of electronic and thermal Energies -1292.958373 Eh
Sum of electronic and thermal Enthalpies -1292.957428 Eh
Sum of electronic and thermal Free Energies -1293.019206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2520 12.5590 -8.7762 17.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7692 -95.2567 -114.5333 19.5304 -1.9646 -3.9929

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