GENERAL INFO

Title: /Water/adducts_water/add_ch3cn ch3cn-sh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32469
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -531.754411871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5750 1.5590 0.5564 6.7802

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3648 -39.3163 -39.0794 -2.8035 -1.6437 -0.0691

JOB |

Energies

Energy Value Units
SCF Done: -531.754411871 Eh
Zero-point correction 0.051871 Eh
Thermal correction to Energy 0.059341 Eh
Thermal correction to Enthalpy 0.060285 Eh
Thermal correction to Gibbs Free Energy 0.018125 Eh
Sum of electronic and zero-point Energies -531.702541 Eh
Sum of electronic and thermal Energies -531.695071 Eh
Sum of electronic and thermal Enthalpies -531.694127 Eh
Sum of electronic and thermal Free Energies -531.736287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5750 1.5590 0.5564 6.7802

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3648 -39.3163 -39.0794 -2.8035 -1.6437 -0.0691

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