GENERAL INFO

Title: 000138431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 N 6 O 12
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: -1766.90360425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 1.5173 -0.0002 1.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.9589 -206.7819 -189.4221 -0.0159 4.2936 -0.0370

JOB |

Energies

Energy Value Units
SCF Done: -1766.90349345 Eh
Zero-point correction 0.240733 Eh
Thermal correction to Energy 0.267575 Eh
Thermal correction to Enthalpy 0.268520 Eh
Thermal correction to Gibbs Free Energy 0.181109 Eh
Sum of electronic and zero-point Energies -1766.662760 Eh
Sum of electronic and thermal Energies -1766.635918 Eh
Sum of electronic and thermal Enthalpies -1766.634974 Eh
Sum of electronic and thermal Free Energies -1766.722385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 1.5169 -0.0040 1.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.0605 -206.8976 -191.3246 -0.0007 9.2792 0.0090

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