GENERAL INFO

Title: TfOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87745
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: CHF3O3S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -962.002827434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7323 -2.0903 -2.8120 3.5795

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1847 -52.7791 -48.7775 -3.2113 -5.1522 2.8172

JOB |

Energies

Energy Value Units
SCF Done: -962.002827434 Eh
Zero-point correction 0.038111 Eh
Thermal correction to Energy 0.046083 Eh
Thermal correction to Enthalpy 0.047027 Eh
Thermal correction to Gibbs Free Energy 0.004497 Eh
Sum of electronic and zero-point Energies -961.964716 Eh
Sum of electronic and thermal Energies -961.956745 Eh
Sum of electronic and thermal Enthalpies -961.955800 Eh
Sum of electronic and thermal Free Energies -961.998330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7323 -2.0903 -2.8120 3.5795

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1847 -52.7791 -48.7775 -3.2113 -5.1522 2.8172

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