GENERAL INFO

Title: 000093381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 2 O 7
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: -943.195274532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7484 -1.4507 -0.0389 2.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0688 -105.6005 -96.1857 31.7290 10.0703 -2.2861

JOB |

Energies

Energy Value Units
SCF Done: -943.195278555 Eh
Zero-point correction 0.144024 Eh
Thermal correction to Energy 0.159999 Eh
Thermal correction to Enthalpy 0.160943 Eh
Thermal correction to Gibbs Free Energy 0.097908 Eh
Sum of electronic and zero-point Energies -943.051255 Eh
Sum of electronic and thermal Energies -943.035280 Eh
Sum of electronic and thermal Enthalpies -943.034336 Eh
Sum of electronic and thermal Free Energies -943.097371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4518 1.6512 -0.5725 2.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7338 -95.0896 -96.0487 -30.2619 -0.4416 -0.5392

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