GENERAL INFO

Title: /Water/TS_water ch3hcooo-nhcho-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33419
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H6NO4
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: -473.734502837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8837 -8.2208 -1.0974 10.1688

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3290 -66.5207 -55.7336 21.2500 21.0708 -9.9101

JOB |

Energies

Energy Value Units
SCF Done: -473.734502837 Eh
Zero-point correction 0.096855 Eh
Thermal correction to Energy 0.106758 Eh
Thermal correction to Enthalpy 0.107702 Eh
Thermal correction to Gibbs Free Energy 0.059443 Eh
Sum of electronic and zero-point Energies -473.637647 Eh
Sum of electronic and thermal Energies -473.627745 Eh
Sum of electronic and thermal Enthalpies -473.626800 Eh
Sum of electronic and thermal Free Energies -473.675060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8837 -8.2208 -1.0974 10.1688

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3290 -66.5207 -55.7336 21.2500 21.0708 -9.9101

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