GENERAL INFO

Title: 000149709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 N 4 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: -979.412303965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 4.4333 -0.0004 4.4333

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7325 -115.6705 -111.8100 -0.0002 0.0093 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -979.412303965 Eh
Zero-point correction 0.168613 Eh
Thermal correction to Energy 0.183443 Eh
Thermal correction to Enthalpy 0.184387 Eh
Thermal correction to Gibbs Free Energy 0.125301 Eh
Sum of electronic and zero-point Energies -979.243691 Eh
Sum of electronic and thermal Energies -979.228861 Eh
Sum of electronic and thermal Enthalpies -979.227917 Eh
Sum of electronic and thermal Free Energies -979.287003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.4333 0.0004 4.4333

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7325 -115.3472 -111.8100 0.0002 0.0093 -0.0004

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