GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3cn ch3cn_sh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32991
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4NS
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: -531.752017646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5384 0.9147 -0.0140 6.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6735 -39.1350 -39.1128 1.9944 0.0812 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -531.752017646 Eh
Zero-point correction 0.051861 Eh
Thermal correction to Energy 0.059385 Eh
Thermal correction to Enthalpy 0.060329 Eh
Thermal correction to Gibbs Free Energy 0.018613 Eh
Sum of electronic and zero-point Energies -531.700156 Eh
Sum of electronic and thermal Energies -531.692633 Eh
Sum of electronic and thermal Enthalpies -531.691689 Eh
Sum of electronic and thermal Free Energies -531.733405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5384 0.9147 -0.0140 6.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6735 -39.1350 -39.1128 1.9944 0.0812 0.0035

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