GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3oh ch3oh-sch2ch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32899
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H9OS
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: -593.344626019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9065 2.0934 -0.4077 2.3174

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1182 -46.6392 -47.6634 5.6774 -3.9323 -1.7301

JOB |

Energies

Energy Value Units
SCF Done: -593.344626019 Eh
Zero-point correction 0.116750 Eh
Thermal correction to Energy 0.125525 Eh
Thermal correction to Enthalpy 0.126469 Eh
Thermal correction to Gibbs Free Energy 0.078870 Eh
Sum of electronic and zero-point Energies -593.227876 Eh
Sum of electronic and thermal Energies -593.219101 Eh
Sum of electronic and thermal Enthalpies -593.218157 Eh
Sum of electronic and thermal Free Energies -593.265756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9065 2.0934 -0.4077 2.3174

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1182 -46.6392 -47.6634 5.6774 -3.9323 -1.7301

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