GENERAL INFO

Title: /Water/adducts_water/add_ch3nhcho ch3nhcho-cn_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32535
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: -302.273340573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4192 21.1071 -7.5594 27.7893

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0158 -134.0843 -54.1684 -74.0868 5.9085 2.8733

JOB |

Energies

Energy Value Units
SCF Done: -302.273340573 Eh
Zero-point correction 0.079716 Eh
Thermal correction to Energy 0.087794 Eh
Thermal correction to Enthalpy 0.088738 Eh
Thermal correction to Gibbs Free Energy 0.044564 Eh
Sum of electronic and zero-point Energies -302.193624 Eh
Sum of electronic and thermal Energies -302.185547 Eh
Sum of electronic and thermal Enthalpies -302.184603 Eh
Sum of electronic and thermal Free Energies -302.228777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4192 21.1071 -7.5594 27.7893

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0158 -134.0843 -54.1684 -74.0868 5.9085 2.8733

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