GENERAL INFO

Title: 000081342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50043
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: -794.094391846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6178 0.0006 -0.0014 3.6178

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7155 -80.5419 -97.2472 0.0047 -0.0052 -0.1346

JOB |

Energies

Energy Value Units
SCF Done: -794.094392565 Eh
Zero-point correction 0.146477 Eh
Thermal correction to Energy 0.159451 Eh
Thermal correction to Enthalpy 0.160395 Eh
Thermal correction to Gibbs Free Energy 0.105014 Eh
Sum of electronic and zero-point Energies -793.947916 Eh
Sum of electronic and thermal Energies -793.934941 Eh
Sum of electronic and thermal Enthalpies -793.933997 Eh
Sum of electronic and thermal Free Energies -793.989379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6178 0.0008 -0.0014 3.6178

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0903 -80.5410 -97.2483 0.0044 -0.0048 -0.0195

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