GENERAL INFO

Title: 000281781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6N4O6
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: -1053.56555794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5276 0.0917 0.2796 6.5342

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4911 -145.9471 -117.7168 -5.5342 -3.2248 -9.8314

JOB |

Energies

Energy Value Units
SCF Done: -1053.56555328 Eh
Zero-point correction 0.161912 Eh
Thermal correction to Energy 0.180000 Eh
Thermal correction to Enthalpy 0.180944 Eh
Thermal correction to Gibbs Free Energy 0.113415 Eh
Sum of electronic and zero-point Energies -1053.403641 Eh
Sum of electronic and thermal Energies -1053.385553 Eh
Sum of electronic and thermal Enthalpies -1053.384609 Eh
Sum of electronic and thermal Free Energies -1053.452138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5175 -0.4649 -0.0248 6.5342

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3613 -149.7113 -114.8554 -1.9577 -1.2861 1.9718

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