GENERAL INFO

Title: /Water/adducts_water/add_ch3cn ch3cn-nhcho_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33467
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H5N2O
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: -302.275449127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2629 -2.2295 -9.2715 10.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9166 -40.9574 -62.1644 -11.1715 -29.8705 -4.4399

JOB |

Energies

Energy Value Units
SCF Done: -302.275449127 Eh
Zero-point correction 0.078211 Eh
Thermal correction to Energy 0.087229 Eh
Thermal correction to Enthalpy 0.088173 Eh
Thermal correction to Gibbs Free Energy 0.038396 Eh
Sum of electronic and zero-point Energies -302.197238 Eh
Sum of electronic and thermal Energies -302.188220 Eh
Sum of electronic and thermal Enthalpies -302.187276 Eh
Sum of electronic and thermal Free Energies -302.237053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2629 -2.2295 -9.2715 10.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9166 -40.9574 -62.1644 -11.1715 -29.8705 -4.4399

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