GENERAL INFO

Title: ch3i-s-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66973
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3IS
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: -2 1

Full point group
Full point group CS NOp 2

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: -449.716247513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1024 -36.4316 0.0000 36.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4981 -232.2104 -56.5009 -0.4925 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -449.716247513 Eh
Zero-point correction 0.036163 Eh
Thermal correction to Energy 0.041113 Eh
Thermal correction to Enthalpy 0.042057 Eh
Thermal correction to Gibbs Free Energy 0.005090 Eh
Sum of electronic and zero-point Energies -449.680085 Eh
Sum of electronic and thermal Energies -449.675134 Eh
Sum of electronic and thermal Enthalpies -449.674190 Eh
Sum of electronic and thermal Free Energies -449.711158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1024 -36.4316 -0.0000 36.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4981 -232.2104 -56.5009 -0.4925 0.0000 -0.0000

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