GENERAL INFO

Title: /DCM/TS_DCM ch3hcooo-sch2h3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33494
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H9O3S
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: -781.844719319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0581 -2.0049 1.3665 8.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3446 -69.0454 -66.0814 7.0904 11.6100 -2.6261

JOB |

Energies

Energy Value Units
SCF Done: -781.844719319 Eh
Zero-point correction 0.128905 Eh
Thermal correction to Energy 0.139867 Eh
Thermal correction to Enthalpy 0.140811 Eh
Thermal correction to Gibbs Free Energy 0.090321 Eh
Sum of electronic and zero-point Energies -781.715815 Eh
Sum of electronic and thermal Energies -781.704852 Eh
Sum of electronic and thermal Enthalpies -781.703908 Eh
Sum of electronic and thermal Free Energies -781.754399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0581 -2.0049 1.3665 8.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3446 -69.0454 -66.0814 7.0904 11.6100 -2.6261

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