GENERAL INFO

Title: /TAD-BCB TS4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330997
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: -1005.24651114 Eh

Spin

S^2

S**2 before annihilation = 0.5352

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9624 2.7405 -1.8237 5.1514

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1237 -138.5647 -117.7383 9.5949 12.0623 -4.7000

JOB |

Energies

Energy Value Units
SCF Done: -1005.24651114 Eh
Zero-point correction 0.259411 Eh
Thermal correction to Energy 0.277334 Eh
Thermal correction to Enthalpy 0.278278 Eh
Thermal correction to Gibbs Free Energy 0.211199 Eh
Sum of electronic and zero-point Energies -1004.987100 Eh
Sum of electronic and thermal Energies -1004.969177 Eh
Sum of electronic and thermal Enthalpies -1004.968233 Eh
Sum of electronic and thermal Free Energies -1005.035312 Eh

Spin

S^2

S**2 before annihilation = 0.5352

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9624 2.7405 -1.8237 5.1514

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1237 -138.5647 -117.7383 9.5949 12.0623 -4.7000

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