GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3cn ch3cn-sch2ch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32975
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H8NS
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: -610.388097854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4926 0.6670 -0.0003 0.8292

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6413 -53.8113 -52.0725 4.4244 0.0545 -0.0013

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Energies

Energy Value Units
SCF Done: -610.388097854 Eh
Zero-point correction 0.110767 Eh
Thermal correction to Energy 0.118978 Eh
Thermal correction to Enthalpy 0.119922 Eh
Thermal correction to Gibbs Free Energy 0.074228 Eh
Sum of electronic and zero-point Energies -610.277331 Eh
Sum of electronic and thermal Energies -610.269120 Eh
Sum of electronic and thermal Enthalpies -610.268176 Eh
Sum of electronic and thermal Free Energies -610.313870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4926 0.6670 -0.0003 0.8292

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6412 -53.8113 -52.0725 4.4244 0.0545 -0.0013

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