GENERAL INFO

Title: /Water/TS_water ch3ooh-nhcho-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32238
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6NO3
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: -360.354022253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1587 0.7887 -3.1674 6.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7323 -43.5936 -52.8022 9.7885 -35.7881 4.7866

JOB |

Energies

Energy Value Units
SCF Done: -360.354022253 Eh
Zero-point correction 0.087040 Eh
Thermal correction to Energy 0.095590 Eh
Thermal correction to Enthalpy 0.096534 Eh
Thermal correction to Gibbs Free Energy 0.052609 Eh
Sum of electronic and zero-point Energies -360.266983 Eh
Sum of electronic and thermal Energies -360.258432 Eh
Sum of electronic and thermal Enthalpies -360.257488 Eh
Sum of electronic and thermal Free Energies -360.301413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1587 0.7887 -3.1674 6.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7324 -43.5936 -52.8022 9.7885 -35.7882 4.7866

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