GENERAL INFO

Title: /Water/TS_water ch3sch3-och2ch3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32386
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H11OS
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: -632.617997146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4401 -1.4411 1.4598 2.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8332 -55.7018 -51.4283 -11.1873 -3.0792 1.5496

JOB |

Energies

Energy Value Units
SCF Done: -632.617997146 Eh
Zero-point correction 0.142948 Eh
Thermal correction to Energy 0.152803 Eh
Thermal correction to Enthalpy 0.153747 Eh
Thermal correction to Gibbs Free Energy 0.106824 Eh
Sum of electronic and zero-point Energies -632.475049 Eh
Sum of electronic and thermal Energies -632.465194 Eh
Sum of electronic and thermal Enthalpies -632.464250 Eh
Sum of electronic and thermal Free Energies -632.511173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4401 -1.4411 1.4598 2.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8333 -55.7018 -51.4283 -11.1873 -3.0792 1.5496

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