GENERAL INFO

Title: 000149708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82944
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: -979.399063766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5372 -3.6217 -0.0015 4.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2765 -113.4206 -111.8421 -26.6141 -0.0159 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -979.399062335 Eh
Zero-point correction 0.168054 Eh
Thermal correction to Energy 0.182149 Eh
Thermal correction to Enthalpy 0.183093 Eh
Thermal correction to Gibbs Free Energy 0.125983 Eh
Sum of electronic and zero-point Energies -979.231009 Eh
Sum of electronic and thermal Energies -979.216913 Eh
Sum of electronic and thermal Enthalpies -979.215969 Eh
Sum of electronic and thermal Free Energies -979.273079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4496 3.6815 -0.0015 4.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5010 -111.9303 -111.8416 -25.9473 0.0160 0.0013

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