GENERAL INFO

Title: /Water/TS_water ch3seh-sh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32307
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5SeS
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2840.99393396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9796 -0.2432 1.0140 4.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2437 -43.3827 -47.5590 -5.0994 1.8615 -0.1352

JOB |

Energies

Energy Value Units
SCF Done: -2840.99393396 Eh
Zero-point correction 0.049687 Eh
Thermal correction to Energy 0.056800 Eh
Thermal correction to Enthalpy 0.057744 Eh
Thermal correction to Gibbs Free Energy 0.016790 Eh
Sum of electronic and zero-point Energies -2840.944247 Eh
Sum of electronic and thermal Energies -2840.937134 Eh
Sum of electronic and thermal Enthalpies -2840.936190 Eh
Sum of electronic and thermal Free Energies -2840.977144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9796 -0.2432 1.0140 4.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2437 -43.3827 -47.5590 -5.0994 1.8615 -0.1352

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