GENERAL INFO

Title: /DCM/TS_DCM ch3och3-Ts-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33361
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C9H13O4S
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: -1050.10209088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6315 -0.5907 -8.1342 14.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4755 -103.2498 -155.2461 -7.6657 -7.8469 14.0206

JOB |

Energies

Energy Value Units
SCF Done: -1050.10209088 Eh
Zero-point correction 0.206954 Eh
Thermal correction to Energy 0.222971 Eh
Thermal correction to Enthalpy 0.223915 Eh
Thermal correction to Gibbs Free Energy 0.160823 Eh
Sum of electronic and zero-point Energies -1049.895136 Eh
Sum of electronic and thermal Energies -1049.879120 Eh
Sum of electronic and thermal Enthalpies -1049.878175 Eh
Sum of electronic and thermal Free Energies -1049.941268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6315 -0.5907 -8.1342 14.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4755 -103.2498 -155.2461 -7.6657 -7.8469 14.0206

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