GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3sch3 ch3sch3-nhcho_6311+Gd_ch2cl2_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33000
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H8NOS
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

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: -647.522313746

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3295 -3.9644 -7.7640 13.5165

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8895 -58.9055 -66.8339 -21.9602 -18.4496 -4.0956

JOB |

Energies

Energy Value Units
SCF Done: -647.522313746
Zero-point correction 0.108806 Eh
Thermal correction to Energy 0.118952 Eh
Thermal correction to Enthalpy 0.119897 Eh
Thermal correction to Gibbs Free Energy 0.069018 Eh
Sum of electronic and zero-point Energies -647.413508 Eh
Sum of electronic and thermal Energies -647.403361 Eh
Sum of electronic and thermal Enthalpies -647.402417 Eh
Sum of electronic and thermal Free Energies -647.453296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3295 -3.9644 -7.7640 13.5165

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8895 -58.9055 -66.8339 -21.9602 -18.4496 -4.0956

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