GENERAL INFO

Title: /Water/TS_water ch3sh-i-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32275
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH4IS
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

Full point group
Full point group C1 NOp 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: -450.258930634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3866 1.1391 -0.0000 8.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7213 -45.3001 -49.7686 -4.8014 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -450.258930634 Eh
Zero-point correction 0.042852 Eh
Thermal correction to Energy 0.049093 Eh
Thermal correction to Enthalpy 0.050037 Eh
Thermal correction to Gibbs Free Energy 0.010557 Eh
Sum of electronic and zero-point Energies -450.216079 Eh
Sum of electronic and thermal Energies -450.209838 Eh
Sum of electronic and thermal Enthalpies -450.208894 Eh
Sum of electronic and thermal Free Energies -450.248374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3866 1.1391 -0.0000 8.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7212 -45.3001 -49.7686 -4.8014 0.0000 0.0000

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