GENERAL INFO

Title: /DCM/TS_DCM ch3ash2-sch3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33529
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H8AsS
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: -2715.19989622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1155 0.6460 -0.7461 0.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5251 -59.7631 -54.1202 17.6527 -8.2093 2.1742

JOB |

Energies

Energy Value Units
SCF Done: -2715.19989622 Eh
Zero-point correction 0.086814 Eh
Thermal correction to Energy 0.095655 Eh
Thermal correction to Enthalpy 0.096599 Eh
Thermal correction to Gibbs Free Energy 0.051171 Eh
Sum of electronic and zero-point Energies -2715.113082 Eh
Sum of electronic and thermal Energies -2715.104241 Eh
Sum of electronic and thermal Enthalpies -2715.103297 Eh
Sum of electronic and thermal Free Energies -2715.148725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1155 0.6460 -0.7461 0.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5251 -59.7631 -54.1202 17.6527 -8.2093 2.1742

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