GENERAL INFO

Title: /DCM/TS_DCM ch3sch2ch3-och2ch3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33217
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H13OS
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: -671.933507590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5708 -0.8947 1.5640 1.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8067 -62.8264 -58.7366 -8.4414 -2.6987 1.4600

JOB |

Energies

Energy Value Units
SCF Done: -671.933507590 Eh
Zero-point correction 0.170540 Eh
Thermal correction to Energy 0.181638 Eh
Thermal correction to Enthalpy 0.182582 Eh
Thermal correction to Gibbs Free Energy 0.132023 Eh
Sum of electronic and zero-point Energies -671.762968 Eh
Sum of electronic and thermal Energies -671.751870 Eh
Sum of electronic and thermal Enthalpies -671.750926 Eh
Sum of electronic and thermal Free Energies -671.801485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5708 -0.8947 1.5640 1.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8067 -62.8264 -58.7366 -8.4414 -2.6987 1.4600

Report data Creative Commons License
This HTML file Creative Commons License