GENERAL INFO

Title: /Water/TS_water ch3nh2-cn-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32356
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5N2
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: -188.784918190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6705 -1.4933 1.8276 3.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1895 -29.6231 -29.4148 8.9930 -7.2511 2.4695

JOB |

Energies

Energy Value Units
SCF Done: -188.784918190 Eh
Zero-point correction 0.065438 Eh
Thermal correction to Energy 0.072272 Eh
Thermal correction to Enthalpy 0.073217 Eh
Thermal correction to Gibbs Free Energy 0.035125 Eh
Sum of electronic and zero-point Energies -188.719480 Eh
Sum of electronic and thermal Energies -188.712646 Eh
Sum of electronic and thermal Enthalpies -188.711702 Eh
Sum of electronic and thermal Free Energies -188.749794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6705 -1.4933 1.8276 3.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1895 -29.6231 -29.4148 8.9930 -7.2511 2.4695

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