GENERAL INFO

Title: 000020224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -868.105945920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5926 4.5107 2.1724 6.1622

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4230 -92.1611 -94.2687 5.7210 1.8376 -0.1976

JOB |

Energies

Energy Value Units
SCF Done: -868.105923434 Eh
Zero-point correction 0.140642 Eh
Thermal correction to Energy 0.155132 Eh
Thermal correction to Enthalpy 0.156076 Eh
Thermal correction to Gibbs Free Energy 0.097537 Eh
Sum of electronic and zero-point Energies -867.965282 Eh
Sum of electronic and thermal Energies -867.950792 Eh
Sum of electronic and thermal Enthalpies -867.949848 Eh
Sum of electronic and thermal Free Energies -868.008386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5232 -4.7680 -1.6813 6.1623

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9677 -92.1763 -93.9940 -5.6187 -0.9093 -0.0855

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