GENERAL INFO

Title: ch3nh3-nh2-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35090
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH8N2
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: 0 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: -152.376481599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4734 4.0418 -1.4144 13.1880

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8795 -23.4961 -19.2205 7.0377 -0.5706 0.4987

JOB |

Energies

Energy Value Units
SCF Done: -152.376481599 Eh
Zero-point correction 0.098199 Eh
Thermal correction to Energy 0.104493 Eh
Thermal correction to Enthalpy 0.105438 Eh
Thermal correction to Gibbs Free Energy 0.070423 Eh
Sum of electronic and zero-point Energies -152.278282 Eh
Sum of electronic and thermal Energies -152.271988 Eh
Sum of electronic and thermal Enthalpies -152.271044 Eh
Sum of electronic and thermal Free Energies -152.306059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4734 4.0418 -1.4144 13.1880

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8795 -23.4961 -19.2205 7.0377 -0.5706 0.4987

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