GENERAL INFO

Title: /DCM/TS_DCM ch3cn-cn-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33487
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H3N2
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -225.710551754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5149 -0.0563 -0.0020 2.5156

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6015 -32.3876 -32.3893 0.1170 0.0021 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -225.710551754 Eh
Zero-point correction 0.049418 Eh
Thermal correction to Energy 0.056551 Eh
Thermal correction to Enthalpy 0.057495 Eh
Thermal correction to Gibbs Free Energy 0.018006 Eh
Sum of electronic and zero-point Energies -225.661134 Eh
Sum of electronic and thermal Energies -225.654001 Eh
Sum of electronic and thermal Enthalpies -225.653057 Eh
Sum of electronic and thermal Free Energies -225.692546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5149 -0.0563 -0.0020 2.5156

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6015 -32.3876 -32.3893 0.1170 0.0021 -0.0000

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