GENERAL INFO

Title: /Water/TS_water ch3sch2ch3-seh-ts_6311+Gd_ch2cl2_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32290
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H9SeS
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: -2919.63383011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4410 -0.3095 1.1672 1.8800

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1697 -58.3737 -60.9638 -9.7298 3.0819 1.1481

JOB |

Energies

Energy Value Units
SCF Done: -2919.63383011 Eh
Zero-point correction 0.108943 Eh
Thermal correction to Energy 0.118366 Eh
Thermal correction to Enthalpy 0.119310 Eh
Thermal correction to Gibbs Free Energy 0.071804 Eh
Sum of electronic and zero-point Energies -2919.524887 Eh
Sum of electronic and thermal Energies -2919.515465 Eh
Sum of electronic and thermal Enthalpies -2919.514520 Eh
Sum of electronic and thermal Free Energies -2919.562026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4410 -0.3095 1.1672 1.8800

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1697 -58.3737 -60.9638 -9.7299 3.0819 1.1481

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