GENERAL INFO

Title: ch3nh3-nh3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35091
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH9N2
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: -152.896355728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2378 -0.1425 -0.0660 0.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
1.3331 -16.1888 -16.2543 -2.5289 2.2796 -0.3209

JOB |

Energies

Energy Value Units
SCF Done: -152.896355728 Eh
Zero-point correction 0.113980 Eh
Thermal correction to Energy 0.120300 Eh
Thermal correction to Enthalpy 0.121244 Eh
Thermal correction to Gibbs Free Energy 0.086105 Eh
Sum of electronic and zero-point Energies -152.782376 Eh
Sum of electronic and thermal Energies -152.776055 Eh
Sum of electronic and thermal Enthalpies -152.775111 Eh
Sum of electronic and thermal Free Energies -152.810251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2378 -0.1425 -0.0660 0.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
1.3331 -16.1888 -16.2543 -2.5289 2.2796 -0.3209

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