GENERAL INFO

Title: 000043790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29136
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: -827.087811211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9854 4.9131 0.3233 10.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5034 -93.2202 -89.5432 10.6817 -2.3860 -1.6121

JOB |

Energies

Energy Value Units
SCF Done: -827.087840275 Eh
Zero-point correction 0.142872 Eh
Thermal correction to Energy 0.156182 Eh
Thermal correction to Enthalpy 0.157126 Eh
Thermal correction to Gibbs Free Energy 0.102636 Eh
Sum of electronic and zero-point Energies -826.944968 Eh
Sum of electronic and thermal Energies -826.931659 Eh
Sum of electronic and thermal Enthalpies -826.930715 Eh
Sum of electronic and thermal Free Energies -826.985204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7690 -5.2372 0.8095 10.2459

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7687 -93.6749 -89.1762 -8.6667 4.1683 -0.2904

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