GENERAL INFO

Title: /TAD-BCB IM1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331005
Program: Gaussian 16 ES64L-G16RevA.03
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: -1005.32246229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7948 3.4903 -3.8844 5.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7615 -125.7222 -117.4805 6.4041 11.7947 2.9100

JOB |

Energies

Energy Value Units
SCF Done: -1005.32246229 Eh
Zero-point correction 0.262448 Eh
Thermal correction to Energy 0.280842 Eh
Thermal correction to Enthalpy 0.281786 Eh
Thermal correction to Gibbs Free Energy 0.213282 Eh
Sum of electronic and zero-point Energies -1005.060014 Eh
Sum of electronic and thermal Energies -1005.041620 Eh
Sum of electronic and thermal Enthalpies -1005.040676 Eh
Sum of electronic and thermal Free Energies -1005.109181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7948 3.4903 -3.8844 5.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7615 -125.7222 -117.4805 6.4041 11.7946 2.9100

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