GENERAL INFO

Title: 000253522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8N6O12
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: -1766.89698064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -2.1582 -0.0067 2.1582

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8133 -199.8437 -190.8099 -0.0514 16.4298 -0.0285

JOB |

Energies

Energy Value Units
SCF Done: -1766.89691724 Eh
Zero-point correction 0.237280 Eh
Thermal correction to Energy 0.266410 Eh
Thermal correction to Enthalpy 0.267354 Eh
Thermal correction to Gibbs Free Energy 0.174683 Eh
Sum of electronic and zero-point Energies -1766.659638 Eh
Sum of electronic and thermal Energies -1766.630508 Eh
Sum of electronic and thermal Enthalpies -1766.629563 Eh
Sum of electronic and thermal Free Energies -1766.722234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -2.1582 0.0004 2.1582

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.1162 -199.9024 -189.5067 0.0028 15.7285 0.0028

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