GENERAL INFO

Title: /DiMethylSulfoxide TS_Py_Addition
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C10H15NO3
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent DiMethylSulfoxide
Eps= 46.826000
Eps(inf)= 2.007889

JOB |

Energies

Energy Value Units
SCF Done: -670.492186870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3702 2.1686 4.7119 6.1857

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6488 -81.1303 -78.3484 -5.8744 2.7226 -7.9739

JOB |

Energies

Energy Value Units
SCF Done: -670.492186870 Eh
Zero-point correction 0.243323 Eh
Thermal correction to Energy 0.257072 Eh
Thermal correction to Enthalpy 0.258016 Eh
Thermal correction to Gibbs Free Energy 0.202470 Eh
Sum of electronic and zero-point Energies -670.248864 Eh
Sum of electronic and thermal Energies -670.235115 Eh
Sum of electronic and thermal Enthalpies -670.234171 Eh
Sum of electronic and thermal Free Energies -670.289717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3702 2.1686 4.7119 6.1857

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6488 -81.1303 -78.3484 -5.8744 2.7226 -7.9739

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