GENERAL INFO

Title: /TAD-BCB TS1_alt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331000
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: -1005.21620292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8661 5.0849 -3.5559 7.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1014 -140.9943 -114.9879 -1.1688 14.6983 1.6369

JOB |

Energies

Energy Value Units
SCF Done: -1005.21620292 Eh
Zero-point correction 0.258711 Eh
Thermal correction to Energy 0.276511 Eh
Thermal correction to Enthalpy 0.277455 Eh
Thermal correction to Gibbs Free Energy 0.211409 Eh
Sum of electronic and zero-point Energies -1004.957492 Eh
Sum of electronic and thermal Energies -1004.939692 Eh
Sum of electronic and thermal Enthalpies -1004.938748 Eh
Sum of electronic and thermal Free Energies -1005.004794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8661 5.0849 -3.5559 7.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1014 -140.9943 -114.9879 -1.1688 14.6983 1.6369

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