GENERAL INFO

Title: /DCM/TS_DCM ch3sch2ch3-seh-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33228
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2919.63228591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3840 -0.2618 1.1591 1.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0908 -59.0226 -60.7026 -8.9547 1.9171 1.2054

JOB |

Energies

Energy Value Units
SCF Done: -2919.63228591 Eh
Zero-point correction 0.109086 Eh
Thermal correction to Energy 0.118379 Eh
Thermal correction to Enthalpy 0.119323 Eh
Thermal correction to Gibbs Free Energy 0.072317 Eh
Sum of electronic and zero-point Energies -2919.523200 Eh
Sum of electronic and thermal Energies -2919.513907 Eh
Sum of electronic and thermal Enthalpies -2919.512962 Eh
Sum of electronic and thermal Free Energies -2919.559969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3840 -0.2618 1.1591 1.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0908 -59.0226 -60.7026 -8.9547 1.9171 1.2054

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