GENERAL INFO

Title: /Water/TS_water ch3nhcho-cn-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33463
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H5N2O
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: -302.201713066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3946 2.9080 -8.0737 10.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3857 -50.1839 -53.8611 19.6708 9.8580 -6.0261

JOB |

Energies

Energy Value Units
SCF Done: -302.201713066 Eh
Zero-point correction 0.077361 Eh
Thermal correction to Energy 0.085562 Eh
Thermal correction to Enthalpy 0.086506 Eh
Thermal correction to Gibbs Free Energy 0.043140 Eh
Sum of electronic and zero-point Energies -302.124352 Eh
Sum of electronic and thermal Energies -302.116151 Eh
Sum of electronic and thermal Enthalpies -302.115207 Eh
Sum of electronic and thermal Free Energies -302.158573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3946 2.9080 -8.0737 10.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3856 -50.1838 -53.8611 19.6708 9.8580 -6.0261

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