GENERAL INFO

Title: 000061190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 N 4 O 9
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: -1124.17285413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3630 1.0882 0.0001 2.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1808 -105.7419 -117.6245 2.0317 -0.0064 -0.0057

JOB |

Energies

Energy Value Units
SCF Done: -1124.17286472 Eh
Zero-point correction 0.103161 Eh
Thermal correction to Energy 0.117507 Eh
Thermal correction to Enthalpy 0.118451 Eh
Thermal correction to Gibbs Free Energy 0.060857 Eh
Sum of electronic and zero-point Energies -1124.069704 Eh
Sum of electronic and thermal Energies -1124.055358 Eh
Sum of electronic and thermal Enthalpies -1124.054414 Eh
Sum of electronic and thermal Free Energies -1124.112008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4115 0.9760 -0.0001 2.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8662 -106.0281 -117.6247 -3.1807 -0.0065 0.0053

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