GENERAL INFO

Title: /Water/TS_water ch3sch3-sh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32443
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H7S2
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: -876.966212355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0577 -0.0346 1.1417 1.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8798 -46.1608 -49.0048 -9.6804 3.1810 0.7571

JOB |

Energies

Energy Value Units
SCF Done: -876.966212355 Eh
Zero-point correction 0.081247 Eh
Thermal correction to Energy 0.089349 Eh
Thermal correction to Enthalpy 0.090293 Eh
Thermal correction to Gibbs Free Energy 0.047560 Eh
Sum of electronic and zero-point Energies -876.884965 Eh
Sum of electronic and thermal Energies -876.876864 Eh
Sum of electronic and thermal Enthalpies -876.875919 Eh
Sum of electronic and thermal Free Energies -876.918652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0577 -0.0346 1.1417 1.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8798 -46.1608 -49.0048 -9.6804 3.1810 0.7571

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