GENERAL INFO

Title: /Water/TS_water ch3nh2-nh2-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32354
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH7N2
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: -151.861125038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6134 0.5484 2.5924 2.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6656 -27.3853 -24.4456 12.0593 -4.7203 1.9418

JOB |

Energies

Energy Value Units
SCF Done: -151.861125038 Eh
Zero-point correction 0.082948 Eh
Thermal correction to Energy 0.089068 Eh
Thermal correction to Enthalpy 0.090012 Eh
Thermal correction to Gibbs Free Energy 0.055497 Eh
Sum of electronic and zero-point Energies -151.778177 Eh
Sum of electronic and thermal Energies -151.772057 Eh
Sum of electronic and thermal Enthalpies -151.771113 Eh
Sum of electronic and thermal Free Energies -151.805628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6134 0.5484 2.5924 2.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6656 -27.3853 -24.4456 12.0593 -4.7203 1.9418

Report data Creative Commons License
This HTML file Creative Commons License