GENERAL INFO

Title: /Water/adducts_water/add_ch3nhcho ch3nhcho-nhcho_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32529
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H7N2O2
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: -378.759305483

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4000 -7.6543 -5.6434 10.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9736 -50.8804 -61.2882 -6.5244 -23.6407 -4.4135

JOB |

Energies

Energy Value Units
SCF Done: -378.759305483
Zero-point correction 0.107922 Eh
Thermal correction to Energy 0.117934 Eh
Thermal correction to Enthalpy 0.118878 Eh
Thermal correction to Gibbs Free Energy 0.068928 Eh
Sum of electronic and zero-point Energies -378.651383 Eh
Sum of electronic and thermal Energies -378.641372 Eh
Sum of electronic and thermal Enthalpies -378.640428 Eh
Sum of electronic and thermal Free Energies -378.690377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4000 -7.6543 -5.6434 10.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9736 -50.8804 -61.2882 -6.5244 -23.6407 -4.4135

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