GENERAL INFO

Title: ch3cooch3-oTs-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35209
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C10H13O5S
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: -1163.54055378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8090 1.5329 -5.5030 14.0251

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7824 -108.4736 -123.2458 19.8970 7.9012 6.8030

JOB |

Energies

Energy Value Units
SCF Done: -1163.54055378 Eh
Zero-point correction 0.218606 Eh
Thermal correction to Energy 0.236274 Eh
Thermal correction to Enthalpy 0.237218 Eh
Thermal correction to Gibbs Free Energy 0.169174 Eh
Sum of electronic and zero-point Energies -1163.321947 Eh
Sum of electronic and thermal Energies -1163.304280 Eh
Sum of electronic and thermal Enthalpies -1163.303336 Eh
Sum of electronic and thermal Free Energies -1163.371379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8090 1.5329 -5.5030 14.0251

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7824 -108.4736 -123.2458 19.8970 7.9012 6.8030

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