GENERAL INFO

Title: /Water/adducts_water/add_ch3i ch3i-sch2ch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32690
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H8IS
Calculation type: Geometry optimization Minimum
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: -528.901608909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2461 2.0555 0.1575 11.4335

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2868 -64.7463 -62.9943 -4.7083 -0.3608 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -528.901608909 Eh
Zero-point correction 0.102414 Eh
Thermal correction to Energy 0.111915 Eh
Thermal correction to Enthalpy 0.112860 Eh
Thermal correction to Gibbs Free Energy 0.061024 Eh
Sum of electronic and zero-point Energies -528.799195 Eh
Sum of electronic and thermal Energies -528.789693 Eh
Sum of electronic and thermal Enthalpies -528.788749 Eh
Sum of electronic and thermal Free Energies -528.840585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2461 2.0555 0.1575 11.4335

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2868 -64.7463 -62.9943 -4.7083 -0.3608 -0.0055

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