GENERAL INFO

Title: /TAD-BCB P
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331003
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C14H13N3O4
Calculation type: Geometry optimization Minimum
Method(s): M062X THF
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1005.32828574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5152 0.9740 -0.0973 2.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9732 -118.9564 -120.4773 -11.5014 3.7157 2.2527

JOB |

Energies

Energy Value Units
SCF Done: -1005.32828574 Eh
Zero-point correction 0.265598 Eh
Thermal correction to Energy 0.282389 Eh
Thermal correction to Enthalpy 0.283333 Eh
Thermal correction to Gibbs Free Energy 0.219701 Eh
Sum of electronic and zero-point Energies -1005.062688 Eh
Sum of electronic and thermal Energies -1005.045896 Eh
Sum of electronic and thermal Enthalpies -1005.044952 Eh
Sum of electronic and thermal Free Energies -1005.108585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5152 0.9740 -0.0973 2.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9732 -118.9564 -120.4773 -11.5014 3.7157 2.2527

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