GENERAL INFO

Title: 000060134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 N 4 O 8
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: -1279.80765127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1958 -1.4933 -3.3832 4.8877

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1055 -148.4919 -134.0738 -5.5799 2.7514 2.0992

JOB |

Energies

Energy Value Units
SCF Done: -1279.80766190 Eh
Zero-point correction 0.181557 Eh
Thermal correction to Energy 0.201809 Eh
Thermal correction to Enthalpy 0.202753 Eh
Thermal correction to Gibbs Free Energy 0.128939 Eh
Sum of electronic and zero-point Energies -1279.626105 Eh
Sum of electronic and thermal Energies -1279.605853 Eh
Sum of electronic and thermal Enthalpies -1279.604909 Eh
Sum of electronic and thermal Free Energies -1279.678723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0920 -0.1934 -3.7798 4.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3099 -147.6995 -134.9478 -5.1003 2.2230 -3.4589

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