GENERAL INFO

Title: 000291432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N4O5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1134.22816053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3596 1.3113 0.0662 7.4758

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9959 -145.1821 -131.3244 -10.3403 1.6359 -2.3190

JOB |

Energies

Energy Value Units
SCF Done: -1134.22816378 Eh
Zero-point correction 0.249914 Eh
Thermal correction to Energy 0.270063 Eh
Thermal correction to Enthalpy 0.271007 Eh
Thermal correction to Gibbs Free Energy 0.198551 Eh
Sum of electronic and zero-point Energies -1133.978250 Eh
Sum of electronic and thermal Energies -1133.958101 Eh
Sum of electronic and thermal Enthalpies -1133.957156 Eh
Sum of electronic and thermal Free Energies -1134.029613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3237 -1.5004 -0.0403 7.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8788 -144.5178 -131.2709 -10.3626 -1.0808 2.4288

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