GENERAL INFO

Title: /TAD-BCB P_ene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331002
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C14H13N3O4
Calculation type: Geometry optimization Minimum
Method(s): thf nosymm m062x
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: -1005.33059289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0077 0.2464 -2.6631 4.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5043 -129.2970 -120.7837 3.9571 15.2646 -3.1723

JOB |

Energies

Energy Value Units
SCF Done: -1005.33059289 Eh
Zero-point correction 0.263636 Eh
Thermal correction to Energy 0.281725 Eh
Thermal correction to Enthalpy 0.282669 Eh
Thermal correction to Gibbs Free Energy 0.215079 Eh
Sum of electronic and zero-point Energies -1005.066957 Eh
Sum of electronic and thermal Energies -1005.048868 Eh
Sum of electronic and thermal Enthalpies -1005.047924 Eh
Sum of electronic and thermal Free Energies -1005.115514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0077 0.2464 -2.6631 4.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5042 -129.2969 -120.7837 3.9571 15.2646 -3.1723

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