GENERAL INFO

Title: 000149158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 4 N 2 O 3
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: -717.687600033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4149 6.1620 0.1482 8.8962

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7040 -84.1132 -83.1868 -7.8303 -0.2130 0.1403

JOB |

Energies

Energy Value Units
SCF Done: -717.687585810 Eh
Zero-point correction 0.118729 Eh
Thermal correction to Energy 0.130775 Eh
Thermal correction to Enthalpy 0.131719 Eh
Thermal correction to Gibbs Free Energy 0.079870 Eh
Sum of electronic and zero-point Energies -717.568857 Eh
Sum of electronic and thermal Energies -717.556811 Eh
Sum of electronic and thermal Enthalpies -717.555867 Eh
Sum of electronic and thermal Free Energies -717.607716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5565 -6.0130 -0.0063 8.8963

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5686 -84.6141 -83.1935 -8.3077 -0.0135 -0.0568

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