GENERAL INFO

Title: 000257904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8N4O9
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: -1432.27417857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7714 0.1139 0.3053 1.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0255 -176.6242 -172.3179 2.1734 7.8145 -13.2207

JOB |

Energies

Energy Value Units
SCF Done: -1432.27418257 Eh
Zero-point correction 0.218685 Eh
Thermal correction to Energy 0.242258 Eh
Thermal correction to Enthalpy 0.243202 Eh
Thermal correction to Gibbs Free Energy 0.162053 Eh
Sum of electronic and zero-point Energies -1432.055497 Eh
Sum of electronic and thermal Energies -1432.031924 Eh
Sum of electronic and thermal Enthalpies -1432.030980 Eh
Sum of electronic and thermal Free Energies -1432.112130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7995 -0.0718 0.0363 1.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2350 -186.2588 -160.5214 6.8419 -3.1788 0.3226

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