GENERAL INFO

Title: /Water/adducts_water/add_sch2ch3 ch3sch2ch3-oTs_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32477
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C10H15O3S2
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - 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: -1412.51758189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8763 5.5537 -0.1540 9.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8349 -110.4085 -120.4613 -1.5665 -2.7180 -2.0580

JOB |

Energies

Energy Value Units
SCF Done: -1412.51758189 Eh
Zero-point correction 0.234942 Eh
Thermal correction to Energy 0.253591 Eh
Thermal correction to Enthalpy 0.254535 Eh
Thermal correction to Gibbs Free Energy 0.180367 Eh
Sum of electronic and zero-point Energies -1412.282640 Eh
Sum of electronic and thermal Energies -1412.263991 Eh
Sum of electronic and thermal Enthalpies -1412.263047 Eh
Sum of electronic and thermal Free Energies -1412.337214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8763 5.5537 -0.1540 9.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8349 -110.4085 -120.4613 -1.5665 -2.7180 -2.0580

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