GENERAL INFO

Title: 000276830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H12N6O12
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: -2073.70148957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0821 5.9376 0.2080 5.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5319 -316.3246 -232.6384 0.6595 -7.1793 5.6282

JOB |

Energies

Energy Value Units
SCF Done: -2073.70149745 Eh
Zero-point correction 0.328052 Eh
Thermal correction to Energy 0.363422 Eh
Thermal correction to Enthalpy 0.364366 Eh
Thermal correction to Gibbs Free Energy 0.251274 Eh
Sum of electronic and zero-point Energies -2073.373446 Eh
Sum of electronic and thermal Energies -2073.338076 Eh
Sum of electronic and thermal Enthalpies -2073.337131 Eh
Sum of electronic and thermal Free Energies -2073.450224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1313 5.9290 0.3640 5.9417

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9383 -316.2631 -232.0036 2.2649 -8.4855 3.5441

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