GENERAL INFO

Title: /DCM/TS_DCM ch3sh-Ts-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33365
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H11O3S2
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: -1333.79482398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4577 -0.9385 -8.4299 13.4650

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8205 -108.2029 -169.6014 -8.0515 -3.1808 16.4224

JOB |

Energies

Energy Value Units
SCF Done: -1333.79482398 Eh
Zero-point correction 0.175141 Eh
Thermal correction to Energy 0.190463 Eh
Thermal correction to Enthalpy 0.191408 Eh
Thermal correction to Gibbs Free Energy 0.129565 Eh
Sum of electronic and zero-point Energies -1333.619683 Eh
Sum of electronic and thermal Energies -1333.604361 Eh
Sum of electronic and thermal Enthalpies -1333.603416 Eh
Sum of electronic and thermal Free Energies -1333.665259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4577 -0.9385 -8.4299 13.4650

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8205 -108.2029 -169.6014 -8.0515 -3.1808 16.4224

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