GENERAL INFO

Title: 000284802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N4O5
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: -1132.99445017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5685 0.8670 2.3297 7.9663

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5980 -146.5521 -133.8783 2.6779 8.8254 -0.7910

JOB |

Energies

Energy Value Units
SCF Done: -1132.99449568 Eh
Zero-point correction 0.226336 Eh
Thermal correction to Energy 0.245739 Eh
Thermal correction to Enthalpy 0.246683 Eh
Thermal correction to Gibbs Free Energy 0.177540 Eh
Sum of electronic and zero-point Energies -1132.768160 Eh
Sum of electronic and thermal Energies -1132.748757 Eh
Sum of electronic and thermal Enthalpies -1132.747813 Eh
Sum of electronic and thermal Free Energies -1132.816955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4967 0.7255 2.5950 7.9662

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7939 -146.3446 -134.8394 3.2370 8.6650 -0.1719

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