GENERAL INFO

Title: /Redox OTf_s2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: CF3O3S
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -961.329439735 Eh

Spin

S^2

S**2 before annihilation = 0.7630

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6014 0.4737 -0.9795 1.9361

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9046 -47.9189 -71.2295 6.7877 11.3627 2.6362

JOB |

Energies

Energy Value Units
SCF Done: -961.329439735 Eh
Zero-point correction 0.024130 Eh
Thermal correction to Energy 0.032493 Eh
Thermal correction to Enthalpy 0.033437 Eh
Thermal correction to Gibbs Free Energy -0.011180 Eh
Sum of electronic and zero-point Energies -961.305310 Eh
Sum of electronic and thermal Energies -961.296947 Eh
Sum of electronic and thermal Enthalpies -961.296003 Eh
Sum of electronic and thermal Free Energies -961.340620 Eh

Spin

S^2

S**2 before annihilation = 0.7630

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6014 0.4737 -0.9795 1.9361

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9046 -47.9189 -71.2295 6.7877 11.3627 2.6362

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