GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3sch3 ch3sch3-oh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33012
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H7OS
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -553.996959541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.9537 0.8666 -0.1944 15.9784

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4697 -37.4084 -39.6735 -6.8662 -1.1495 -0.1176

JOB |

Energies

Energy Value Units
SCF Done: -553.996959541 Eh
Zero-point correction 0.084758 Eh
Thermal correction to Energy 0.093728 Eh
Thermal correction to Enthalpy 0.094672 Eh
Thermal correction to Gibbs Free Energy 0.048246 Eh
Sum of electronic and zero-point Energies -553.912201 Eh
Sum of electronic and thermal Energies -553.903232 Eh
Sum of electronic and thermal Enthalpies -553.902288 Eh
Sum of electronic and thermal Free Energies -553.948714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.9537 0.8666 -0.1944 15.9784

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4697 -37.4084 -39.6735 -6.8662 -1.1495 -0.1176

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