GENERAL INFO

Title: 000121711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 N 2 O 4
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: -793.946211524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1461 3.8799 -0.1630 8.1331

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6342 -91.4985 -91.3642 14.1581 0.6266 -0.2246

JOB |

Energies

Energy Value Units
SCF Done: -793.946227614 Eh
Zero-point correction 0.144642 Eh
Thermal correction to Energy 0.157779 Eh
Thermal correction to Enthalpy 0.158723 Eh
Thermal correction to Gibbs Free Energy 0.104653 Eh
Sum of electronic and zero-point Energies -793.801586 Eh
Sum of electronic and thermal Energies -793.788449 Eh
Sum of electronic and thermal Enthalpies -793.787505 Eh
Sum of electronic and thermal Free Energies -793.841575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9573 -4.2122 -0.0068 8.1331

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0865 -90.0396 -91.3399 -14.1007 0.0155 0.0393

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