GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3sch3 ch3sch3-sch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33011
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H9S2
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: -916.323188507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3069 2.2010 0.0627 10.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6260 -55.1836 -57.0469 5.6549 -0.2381 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -916.323188507 Eh
Zero-point correction 0.112663 Eh
Thermal correction to Energy 0.122871 Eh
Thermal correction to Enthalpy 0.123815 Eh
Thermal correction to Gibbs Free Energy 0.072407 Eh
Sum of electronic and zero-point Energies -916.210526 Eh
Sum of electronic and thermal Energies -916.200318 Eh
Sum of electronic and thermal Enthalpies -916.199373 Eh
Sum of electronic and thermal Free Energies -916.250781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3069 2.2010 0.0627 10.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6260 -55.1836 -57.0469 5.6549 -0.2381 0.0021

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