GENERAL INFO

Title: CF3SO2Cl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97530
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: CClF3O2S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
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: -1345.77578227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2269 -1.7734 -0.0001 2.1564

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9995 -57.9039 -60.2538 1.4895 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1345.77578227 Eh
Zero-point correction 0.025114 Eh
Thermal correction to Energy 0.033092 Eh
Thermal correction to Enthalpy 0.034036 Eh
Thermal correction to Gibbs Free Energy -0.008981 Eh
Sum of electronic and zero-point Energies -1345.750668 Eh
Sum of electronic and thermal Energies -1345.742690 Eh
Sum of electronic and thermal Enthalpies -1345.741746 Eh
Sum of electronic and thermal Free Energies -1345.784764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2269 -1.7734 -0.0001 2.1564

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9995 -57.9039 -60.2538 1.4895 -0.0001 0.0000

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