GENERAL INFO

Title: /TAD-BCB TS5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330996
Program: Gaussian 16 ES64L-G16RevC.01
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: -1005.23998423 Eh

Spin

S^2

S**2 before annihilation = 0.3158

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6426 2.3965 -2.7803 5.9184

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4090 -132.5796 -116.5689 0.2210 9.3346 -1.4413

JOB |

Energies

Energy Value Units
SCF Done: -1005.23998423 Eh
Zero-point correction 0.256234 Eh
Thermal correction to Energy 0.273901 Eh
Thermal correction to Enthalpy 0.274846 Eh
Thermal correction to Gibbs Free Energy 0.208424 Eh
Sum of electronic and zero-point Energies -1004.983750 Eh
Sum of electronic and thermal Energies -1004.966083 Eh
Sum of electronic and thermal Enthalpies -1004.965139 Eh
Sum of electronic and thermal Free Energies -1005.031560 Eh

Spin

S^2

S**2 before annihilation = 0.3158

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6427 2.3965 -2.7803 5.9184

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4090 -132.5796 -116.5689 0.2210 9.3346 -1.4413

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