GENERAL INFO

Title: 000069044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 3 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: -884.015533025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0036 8.2974 0.0434 8.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3641 -81.2334 -100.4887 -0.0135 -0.0021 0.2005

JOB |

Energies

Energy Value Units
SCF Done: -884.015533102 Eh
Zero-point correction 0.127044 Eh
Thermal correction to Energy 0.139653 Eh
Thermal correction to Enthalpy 0.140598 Eh
Thermal correction to Gibbs Free Energy 0.086104 Eh
Sum of electronic and zero-point Energies -883.888489 Eh
Sum of electronic and thermal Energies -883.875880 Eh
Sum of electronic and thermal Enthalpies -883.874936 Eh
Sum of electronic and thermal Free Energies -883.929429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 8.2973 0.0578 8.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3641 -80.9898 -100.4879 0.0001 -0.0021 0.2383

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