GENERAL INFO

Title: 000152320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 N 4 O 6
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: -1053.57134816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8463 -3.3817 0.1318 8.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1737 -123.6893 -124.5169 13.7044 -0.0799 -0.1941

JOB |

Energies

Energy Value Units
SCF Done: -1053.57135151 Eh
Zero-point correction 0.163690 Eh
Thermal correction to Energy 0.180311 Eh
Thermal correction to Enthalpy 0.181255 Eh
Thermal correction to Gibbs Free Energy 0.116885 Eh
Sum of electronic and zero-point Energies -1053.407662 Eh
Sum of electronic and thermal Energies -1053.391040 Eh
Sum of electronic and thermal Enthalpies -1053.390096 Eh
Sum of electronic and thermal Free Energies -1053.454467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8713 -3.3255 -0.0128 8.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2881 -123.7955 -124.5174 13.9016 0.0308 0.0809

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