GENERAL INFO

Title: /Water/TS_water ch3ash2-sch2ch3-ts_6311+Gd_ch2cl2_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32403
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H10AsS
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: -2754.52714767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4675 0.4668 -1.3047 1.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9985 -72.4431 -59.7649 21.6606 -6.2876 1.3462

JOB |

Energies

Energy Value Units
SCF Done: -2754.52714767 Eh
Zero-point correction 0.115629 Eh
Thermal correction to Energy 0.125554 Eh
Thermal correction to Enthalpy 0.126498 Eh
Thermal correction to Gibbs Free Energy 0.078367 Eh
Sum of electronic and zero-point Energies -2754.411518 Eh
Sum of electronic and thermal Energies -2754.401594 Eh
Sum of electronic and thermal Enthalpies -2754.400650 Eh
Sum of electronic and thermal Free Energies -2754.448780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4676 0.4668 -1.3047 1.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9985 -72.4430 -59.7648 21.6606 -6.2876 1.3462

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