GENERAL INFO

Title: 000152352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 N 4 O 7
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: -1089.32807673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3704 3.0391 -0.0003 4.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0842 -122.5864 -117.8147 20.1291 0.0089 0.0112

JOB |

Energies

Energy Value Units
SCF Done: -1089.32808940 Eh
Zero-point correction 0.138582 Eh
Thermal correction to Energy 0.154214 Eh
Thermal correction to Enthalpy 0.155158 Eh
Thermal correction to Gibbs Free Energy 0.093612 Eh
Sum of electronic and zero-point Energies -1089.189507 Eh
Sum of electronic and thermal Energies -1089.173876 Eh
Sum of electronic and thermal Enthalpies -1089.172932 Eh
Sum of electronic and thermal Free Energies -1089.234478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0272 -3.3811 0.0003 4.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1621 -118.3032 -117.8143 -18.5516 -0.0077 0.0121

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