GENERAL INFO

Title: /TAD-BCB TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330998
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C14H13N3O4
Calculation type: Geometry optimization TS
Method(s):
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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1005.25751485 Eh

Spin

S^2

S**2 before annihilation = 0.5357

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6540 3.2714 0.6773 4.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1526 -114.4893 -124.0498 -11.7486 0.6179 -0.4534

JOB |

Energies

Energy Value Units
SCF Done: -1005.25751485 Eh
Zero-point correction 0.260804 Eh
Thermal correction to Energy 0.277968 Eh
Thermal correction to Enthalpy 0.278912 Eh
Thermal correction to Gibbs Free Energy 0.214301 Eh
Sum of electronic and zero-point Energies -1004.996711 Eh
Sum of electronic and thermal Energies -1004.979547 Eh
Sum of electronic and thermal Enthalpies -1004.978603 Eh
Sum of electronic and thermal Free Energies -1005.043214 Eh

Spin

S^2

S**2 before annihilation = 0.5357

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6540 3.2714 0.6773 4.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1526 -114.4893 -124.0498 -11.7486 0.6179 -0.4534

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