GENERAL INFO

Title: 000015503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 4 O 4
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: -1059.10193282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3258 0.0853 -0.0913 9.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2000 -135.5259 -128.2259 -2.6410 1.2594 2.6853

JOB |

Energies

Energy Value Units
SCF Done: -1059.10193912 Eh
Zero-point correction 0.245733 Eh
Thermal correction to Energy 0.264735 Eh
Thermal correction to Enthalpy 0.265679 Eh
Thermal correction to Gibbs Free Energy 0.196079 Eh
Sum of electronic and zero-point Energies -1058.856206 Eh
Sum of electronic and thermal Energies -1058.837204 Eh
Sum of electronic and thermal Enthalpies -1058.836260 Eh
Sum of electronic and thermal Free Energies -1058.905860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3254 -0.1509 0.0302 9.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2023 -135.4470 -128.2716 2.9578 -1.5830 2.7278

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