GENERAL INFO

Title: /DCM/TS_DCM ch3hcooo-oTs-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33405
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C9H11O6S
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: -1199.34763341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3247 -2.0989 9.3540 11.4850

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6925 -118.5594 -138.8994 22.9992 -33.4476 18.7098

JOB |

Energies

Energy Value Units
SCF Done: -1199.34763341 Eh
Zero-point correction 0.194233 Eh
Thermal correction to Energy 0.211258 Eh
Thermal correction to Enthalpy 0.212202 Eh
Thermal correction to Gibbs Free Energy 0.146343 Eh
Sum of electronic and zero-point Energies -1199.153400 Eh
Sum of electronic and thermal Energies -1199.136375 Eh
Sum of electronic and thermal Enthalpies -1199.135431 Eh
Sum of electronic and thermal Free Energies -1199.201291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3247 -2.0989 9.3540 11.4850

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6925 -118.5593 -138.8994 22.9992 -33.4476 18.7098

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