GENERAL INFO

Title: /Water/adducts_water/add_ch3i ch3i-Ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32678
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H10IO3S
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: -946.443605576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2652 -0.2145 -0.7915 4.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9052 -104.4813 -114.6625 -0.2923 0.2167 -0.0463

JOB |

Energies

Energy Value Units
SCF Done: -946.443605576 Eh
Zero-point correction 0.166995 Eh
Thermal correction to Energy 0.182708 Eh
Thermal correction to Enthalpy 0.183652 Eh
Thermal correction to Gibbs Free Energy 0.114464 Eh
Sum of electronic and zero-point Energies -946.276611 Eh
Sum of electronic and thermal Energies -946.260898 Eh
Sum of electronic and thermal Enthalpies -946.259953 Eh
Sum of electronic and thermal Free Energies -946.329142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2652 -0.2145 -0.7915 4.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9052 -104.4813 -114.6625 -0.2923 0.2167 -0.0463

Report data Creative Commons License
This HTML file Creative Commons License