GENERAL INFO

Title: radical_CF3SO2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97537
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: CF3O2S
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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -885.683487722 Eh

Spin

S^2

S**2 before annihilation = 0.7562

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9692 0.0189 -1.5843 2.5275

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3861 -48.4208 -41.6098 -0.0199 -2.2212 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -885.683487722 Eh
Zero-point correction 0.021709 Eh
Thermal correction to Energy 0.028580 Eh
Thermal correction to Enthalpy 0.029524 Eh
Thermal correction to Gibbs Free Energy -0.011281 Eh
Sum of electronic and zero-point Energies -885.661779 Eh
Sum of electronic and thermal Energies -885.654908 Eh
Sum of electronic and thermal Enthalpies -885.653963 Eh
Sum of electronic and thermal Free Energies -885.694769 Eh

Spin

S^2

S**2 before annihilation = 0.7562

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9692 0.0189 -1.5843 2.5275

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3861 -48.4208 -41.6098 -0.0199 -2.2212 -0.0017

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