GENERAL INFO

Title: /Water/adducts_water/add_ch3cn ch3cn_sch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32458
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H6NS
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: -571.061610886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0495 1.9331 -0.3410 7.3177

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9532 -48.0251 -45.4633 11.6567 -2.2768 0.5182

JOB |

Energies

Energy Value Units
SCF Done: -571.061610886 Eh
Zero-point correction 0.081944 Eh
Thermal correction to Energy 0.090976 Eh
Thermal correction to Enthalpy 0.091920 Eh
Thermal correction to Gibbs Free Energy 0.041876 Eh
Sum of electronic and zero-point Energies -570.979667 Eh
Sum of electronic and thermal Energies -570.970635 Eh
Sum of electronic and thermal Enthalpies -570.969691 Eh
Sum of electronic and thermal Free Energies -571.019735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0495 1.9331 -0.3410 7.3177

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9533 -48.0251 -45.4633 11.6567 -2.2768 0.5182

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