GENERAL INFO

Title: /Water/TS_water ch3ooh-cn-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32247
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4NO2
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: -283.863055056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6111 -0.0180 1.0023 3.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1602 -35.5785 -33.4712 7.2781 -16.0337 0.5044

JOB |

Energies

Energy Value Units
SCF Done: -283.863055056 Eh
Zero-point correction 0.058740 Eh
Thermal correction to Energy 0.066169 Eh
Thermal correction to Enthalpy 0.067113 Eh
Thermal correction to Gibbs Free Energy 0.026989 Eh
Sum of electronic and zero-point Energies -283.804315 Eh
Sum of electronic and thermal Energies -283.796886 Eh
Sum of electronic and thermal Enthalpies -283.795942 Eh
Sum of electronic and thermal Free Energies -283.836066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6111 -0.0180 1.0023 3.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1602 -35.5785 -33.4712 7.2781 -16.0337 0.5044

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