GENERAL INFO

Title: 000184586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -830.016234078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5818 -1.1386 -0.1216 7.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7568 -78.0602 -87.2944 7.2128 0.1777 -1.0944

JOB |

Energies

Energy Value Units
SCF Done: -830.016223137 Eh
Zero-point correction 0.135760 Eh
Thermal correction to Energy 0.149477 Eh
Thermal correction to Enthalpy 0.150421 Eh
Thermal correction to Gibbs Free Energy 0.094521 Eh
Sum of electronic and zero-point Energies -829.880463 Eh
Sum of electronic and thermal Energies -829.866747 Eh
Sum of electronic and thermal Enthalpies -829.865802 Eh
Sum of electronic and thermal Free Energies -829.921702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4865 -1.6576 -0.0093 7.6679

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8454 -79.2671 -87.0875 8.3810 -0.4215 -1.7200

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