GENERAL INFO

Title: /DCM/TS_DCM ch3ash2-sh-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33543
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH6AsS
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: -2675.88339497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3347 0.1613 -0.6043 0.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4081 -50.1455 -48.0107 13.3677 -11.0076 1.6127

JOB |

Energies

Energy Value Units
SCF Done: -2675.88339497 Eh
Zero-point correction 0.056621 Eh
Thermal correction to Energy 0.064106 Eh
Thermal correction to Enthalpy 0.065051 Eh
Thermal correction to Gibbs Free Energy 0.024043 Eh
Sum of electronic and zero-point Energies -2675.826774 Eh
Sum of electronic and thermal Energies -2675.819288 Eh
Sum of electronic and thermal Enthalpies -2675.818344 Eh
Sum of electronic and thermal Free Energies -2675.859352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3347 0.1613 -0.6043 0.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4081 -50.1455 -48.0107 13.3677 -11.0076 1.6127

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