GENERAL INFO

Title: 000075916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47717
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: -868.100572829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5748 3.1401 -0.9586 4.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9248 -94.9429 -92.7196 1.1835 -9.4928 -4.4633

JOB |

Energies

Energy Value Units
SCF Done: -868.100575553 Eh
Zero-point correction 0.141392 Eh
Thermal correction to Energy 0.156047 Eh
Thermal correction to Enthalpy 0.156991 Eh
Thermal correction to Gibbs Free Energy 0.097564 Eh
Sum of electronic and zero-point Energies -867.959183 Eh
Sum of electronic and thermal Energies -867.944529 Eh
Sum of electronic and thermal Enthalpies -867.943585 Eh
Sum of electronic and thermal Free Energies -868.003012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6641 -2.8716 1.4362 4.1721

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8095 -96.6676 -91.8910 0.6973 9.5821 -3.4068

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