GENERAL INFO

Title: /DCM/TS_DCM ch3sch3-och3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33263
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H9OS
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

Full point group
Full point group C1 NOp 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: -593.276155322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6783 1.5557 1.8925 2.9696

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1374 -48.5781 -49.1537 -11.2033 4.9853 1.7381

JOB |

Energies

Energy Value Units
SCF Done: -593.276155322 Eh
Zero-point correction 0.113120 Eh
Thermal correction to Energy 0.121935 Eh
Thermal correction to Enthalpy 0.122879 Eh
Thermal correction to Gibbs Free Energy 0.078425 Eh
Sum of electronic and zero-point Energies -593.163035 Eh
Sum of electronic and thermal Energies -593.154220 Eh
Sum of electronic and thermal Enthalpies -593.153276 Eh
Sum of electronic and thermal Free Energies -593.197731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6783 1.5557 1.8925 2.9695

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1374 -48.5781 -49.1537 -11.2033 4.9853 1.7381

Report data Creative Commons License
This HTML file Creative Commons License