GENERAL INFO

Title: /Water/TS_water ch3hcooo-cn-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33417
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H4NO3
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: -397.245004758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6190 0.7452 3.5839 8.4527

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4640 -51.8566 -43.8066 -9.7455 6.6754 -2.7905

JOB |

Energies

Energy Value Units
SCF Done: -397.245004758 Eh
Zero-point correction 0.068983 Eh
Thermal correction to Energy 0.077686 Eh
Thermal correction to Enthalpy 0.078630 Eh
Thermal correction to Gibbs Free Energy 0.033873 Eh
Sum of electronic and zero-point Energies -397.176022 Eh
Sum of electronic and thermal Energies -397.167319 Eh
Sum of electronic and thermal Enthalpies -397.166374 Eh
Sum of electronic and thermal Free Energies -397.211131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6190 0.7452 3.5839 8.4527

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4641 -51.8566 -43.8066 -9.7455 6.6754 -2.7905

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