GENERAL INFO

Title: 000075571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 N 2 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: -828.848777497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2882 4.7495 -0.0058 4.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6431 -91.7993 -81.7219 1.5832 0.1514 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -828.848786050 Eh
Zero-point correction 0.113402 Eh
Thermal correction to Energy 0.124910 Eh
Thermal correction to Enthalpy 0.125854 Eh
Thermal correction to Gibbs Free Energy 0.075078 Eh
Sum of electronic and zero-point Energies -828.735384 Eh
Sum of electronic and thermal Energies -828.723876 Eh
Sum of electronic and thermal Enthalpies -828.722932 Eh
Sum of electronic and thermal Free Energies -828.773708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1619 -4.7553 0.0040 4.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5400 -91.6899 -81.7212 2.0599 -0.0025 -0.0184

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