GENERAL INFO

Title: /Water/TS_water ch3cn-cn-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32418
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -225.711545300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5143 -0.0424 -0.0002 2.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3234 -32.3603 -32.3617 0.1101 -0.0003 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -225.711545300 Eh
Zero-point correction 0.049235 Eh
Thermal correction to Energy 0.056313 Eh
Thermal correction to Enthalpy 0.057258 Eh
Thermal correction to Gibbs Free Energy 0.018138 Eh
Sum of electronic and zero-point Energies -225.662310 Eh
Sum of electronic and thermal Energies -225.655232 Eh
Sum of electronic and thermal Enthalpies -225.654288 Eh
Sum of electronic and thermal Free Energies -225.693407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5143 -0.0424 -0.0002 2.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3234 -32.3603 -32.3617 0.1101 -0.0003 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License