GENERAL INFO

Title: ch3cooh-sch2ch3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35239
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H9O2S
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: -706.700230544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0384 -1.6435 -12.9690 13.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1818 -70.0141 -117.3723 -1.9589 -9.1035 7.2774

JOB |

Energies

Energy Value Units
SCF Done: -706.700230544 Eh
Zero-point correction 0.125265 Eh
Thermal correction to Energy 0.135465 Eh
Thermal correction to Enthalpy 0.136409 Eh
Thermal correction to Gibbs Free Energy 0.087441 Eh
Sum of electronic and zero-point Energies -706.574966 Eh
Sum of electronic and thermal Energies -706.564766 Eh
Sum of electronic and thermal Enthalpies -706.563822 Eh
Sum of electronic and thermal Free Energies -706.612789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0384 -1.6435 -12.9690 13.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1818 -70.0141 -117.3722 -1.9589 -9.1035 7.2774

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