GENERAL INFO

Title: /Water/TS_water ch3nhcho-nhcho-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33460
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H7N2O2
Calculation type: Geometry optimization TS
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: -378.692716574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9727 6.9984 -8.9814 12.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7453 -73.1188 -61.7245 34.7842 5.1803 -1.6910

JOB |

Energies

Energy Value Units
SCF Done: -378.692716574 Eh
Zero-point correction 0.105733 Eh
Thermal correction to Energy 0.115032 Eh
Thermal correction to Enthalpy 0.115976 Eh
Thermal correction to Gibbs Free Energy 0.068736 Eh
Sum of electronic and zero-point Energies -378.586984 Eh
Sum of electronic and thermal Energies -378.577684 Eh
Sum of electronic and thermal Enthalpies -378.576740 Eh
Sum of electronic and thermal Free Energies -378.623980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9727 6.9984 -8.9813 12.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7453 -73.1188 -61.7244 34.7842 5.1803 -1.6910

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