GENERAL INFO

Title: /DCM/TS_DCM ch3ooh-sch3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33315
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H7O2S
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: -629.128676474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9340 -0.1111 -0.5882 1.1094

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5998 -49.3304 -46.2243 9.1014 -16.7649 1.4232

JOB |

Energies

Energy Value Units
SCF Done: -629.128676474 Eh
Zero-point correction 0.089404 Eh
Thermal correction to Energy 0.098083 Eh
Thermal correction to Enthalpy 0.099027 Eh
Thermal correction to Gibbs Free Energy 0.055028 Eh
Sum of electronic and zero-point Energies -629.039273 Eh
Sum of electronic and thermal Energies -629.030593 Eh
Sum of electronic and thermal Enthalpies -629.029649 Eh
Sum of electronic and thermal Free Energies -629.073648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9340 -0.1111 -0.5882 1.1094

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5998 -49.3304 -46.2243 9.1014 -16.7649 1.4232

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