GENERAL INFO

Title: /DCM/TS_DCM ch3ash2-sch2ch3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33531
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H10AsS
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: -2754.52734173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5274 0.2989 -1.3598 1.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5243 -72.2371 -59.8349 20.7903 -5.9085 1.2137

JOB |

Energies

Energy Value Units
SCF Done: -2754.52734173 Eh
Zero-point correction 0.115618 Eh
Thermal correction to Energy 0.125528 Eh
Thermal correction to Enthalpy 0.126472 Eh
Thermal correction to Gibbs Free Energy 0.078347 Eh
Sum of electronic and zero-point Energies -2754.411724 Eh
Sum of electronic and thermal Energies -2754.401814 Eh
Sum of electronic and thermal Enthalpies -2754.400870 Eh
Sum of electronic and thermal Free Energies -2754.448994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5274 0.2989 -1.3598 1.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5243 -72.2371 -59.8349 20.7903 -5.9085 1.2137

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