GENERAL INFO

Title: /DCM/TS_DCM ch3ash2-OTf-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33380
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5AsF3O3S
Calculation type: Geometry optimization TS
Method(s): b3lyp - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -3238.71064571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5104 -0.3947 0.8462 2.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7566 -129.6082 -86.5487 29.4883 -1.5274 0.3489

JOB |

Energies

Energy Value Units
SCF Done: -3238.71064571 Eh
Zero-point correction 0.076752 Eh
Thermal correction to Energy 0.090341 Eh
Thermal correction to Enthalpy 0.091286 Eh
Thermal correction to Gibbs Free Energy 0.032573 Eh
Sum of electronic and zero-point Energies -3238.633894 Eh
Sum of electronic and thermal Energies -3238.620304 Eh
Sum of electronic and thermal Enthalpies -3238.619360 Eh
Sum of electronic and thermal Free Energies -3238.678073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5104 -0.3947 0.8462 2.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7566 -129.6082 -86.5487 29.4883 -1.5274 0.3489

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