GENERAL INFO

Title: 000251776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N4O4
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: -751.168502257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9893 4.3348 -1.1079 10.0412

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2835 -84.1484 -80.0652 18.2770 -3.4647 -0.3918

JOB |

Energies

Energy Value Units
SCF Done: -751.168491837 Eh
Zero-point correction 0.132877 Eh
Thermal correction to Energy 0.145937 Eh
Thermal correction to Enthalpy 0.146881 Eh
Thermal correction to Gibbs Free Energy 0.091123 Eh
Sum of electronic and zero-point Energies -751.035615 Eh
Sum of electronic and thermal Energies -751.022555 Eh
Sum of electronic and thermal Enthalpies -751.021611 Eh
Sum of electronic and thermal Free Energies -751.077369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0750 3.9667 -1.6543 10.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2384 -85.5358 -79.6192 17.6161 -5.0585 -0.5263

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