GENERAL INFO

Title: /DCM/TS_DCM ch3i-Ts-ts_6311+Gd_ch2lcl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33368
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H10IO3S
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: -946.404173104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4990 -1.6470 -6.0872 13.1146

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1551 -114.0959 -170.0616 -8.1204 -7.6551 15.7989

JOB |

Energies

Energy Value Units
SCF Done: -946.404173104 Eh
Zero-point correction 0.167754 Eh
Thermal correction to Energy 0.182091 Eh
Thermal correction to Enthalpy 0.183035 Eh
Thermal correction to Gibbs Free Energy 0.121680 Eh
Sum of electronic and zero-point Energies -946.236419 Eh
Sum of electronic and thermal Energies -946.222082 Eh
Sum of electronic and thermal Enthalpies -946.221138 Eh
Sum of electronic and thermal Free Energies -946.282493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4990 -1.6470 -6.0872 13.1146

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1551 -114.0959 -170.0616 -8.1204 -7.6551 15.7989

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