GENERAL INFO

Title: /Water/TS_water ch3sch3-och3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32436
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -593.289266800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4423 -1.4601 1.3533 2.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4545 -49.1666 -44.8894 -11.2471 -3.4010 1.3786

JOB |

Energies

Energy Value Units
SCF Done: -593.289266800 Eh
Zero-point correction 0.114426 Eh
Thermal correction to Energy 0.123102 Eh
Thermal correction to Enthalpy 0.124046 Eh
Thermal correction to Gibbs Free Energy 0.080493 Eh
Sum of electronic and zero-point Energies -593.174841 Eh
Sum of electronic and thermal Energies -593.166165 Eh
Sum of electronic and thermal Enthalpies -593.165221 Eh
Sum of electronic and thermal Free Energies -593.208774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4422 -1.4601 1.3533 2.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4545 -49.1666 -44.8894 -11.2471 -3.4011 1.3786

Report data Creative Commons License
This HTML file Creative Commons License