GENERAL INFO

Title: /DCM/TS_DCM ch3ash2-oTs-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33535
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H12AsO3S
Calculation type: Geometry optimization TS
Method(s): RB3LYP - 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: -3172.02184538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7683 -0.9308 3.1211 9.3537

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8094 -123.1744 -106.6502 10.1149 9.3270 -10.8088

JOB |

Energies

Energy Value Units
SCF Done: -3172.02184538 Eh
Zero-point correction 0.180689 Eh
Thermal correction to Energy 0.196919 Eh
Thermal correction to Enthalpy 0.197863 Eh
Thermal correction to Gibbs Free Energy 0.132634 Eh
Sum of electronic and zero-point Energies -3171.841156 Eh
Sum of electronic and thermal Energies -3171.824927 Eh
Sum of electronic and thermal Enthalpies -3171.823982 Eh
Sum of electronic and thermal Free Energies -3171.889212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7683 -0.9308 3.1211 9.3537

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8094 -123.1744 -106.6502 10.1149 9.3270 -10.8088

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