GENERAL INFO

Title: 000189976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 4 O 4
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: -827.331792309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3193 -4.3514 -1.3454 5.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0383 -82.4337 -95.1343 2.5925 1.1809 0.8618

JOB |

Energies

Energy Value Units
SCF Done: -827.331759464 Eh
Zero-point correction 0.144805 Eh
Thermal correction to Energy 0.157670 Eh
Thermal correction to Enthalpy 0.158614 Eh
Thermal correction to Gibbs Free Energy 0.104145 Eh
Sum of electronic and zero-point Energies -827.186955 Eh
Sum of electronic and thermal Energies -827.174090 Eh
Sum of electronic and thermal Enthalpies -827.173146 Eh
Sum of electronic and thermal Free Energies -827.227615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7636 4.1003 -1.2930 5.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8900 -81.7565 -95.1550 1.6653 -1.0525 -0.7472

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