GENERAL INFO

Title: /Water/TS_water ch3sch3-sch3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32452
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H9S2
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: -916.281658649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3866 0.2040 1.5894 1.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0049 -53.2761 -55.2629 -9.9462 2.6356 0.3555

JOB |

Energies

Energy Value Units
SCF Done: -916.281658649 Eh
Zero-point correction 0.111458 Eh
Thermal correction to Energy 0.120904 Eh
Thermal correction to Enthalpy 0.121848 Eh
Thermal correction to Gibbs Free Energy 0.074812 Eh
Sum of electronic and zero-point Energies -916.170201 Eh
Sum of electronic and thermal Energies -916.160755 Eh
Sum of electronic and thermal Enthalpies -916.159811 Eh
Sum of electronic and thermal Free Energies -916.206846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3866 0.2040 1.5894 1.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0049 -53.2761 -55.2629 -9.9462 2.6356 0.3555

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