GENERAL INFO

Title: 000137842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -717.801270962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6178 0.1758 -0.0050 0.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2404 -74.5253 -80.0072 2.8218 -0.0676 -0.0697

JOB |

Energies

Energy Value Units
SCF Done: -717.801270699 Eh
Zero-point correction 0.134138 Eh
Thermal correction to Energy 0.146118 Eh
Thermal correction to Enthalpy 0.147062 Eh
Thermal correction to Gibbs Free Energy 0.093965 Eh
Sum of electronic and zero-point Energies -717.667132 Eh
Sum of electronic and thermal Energies -717.655152 Eh
Sum of electronic and thermal Enthalpies -717.654208 Eh
Sum of electronic and thermal Free Energies -717.707306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6181 0.1748 0.0029 0.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1873 -74.5338 -80.0080 -2.9330 0.0110 -0.0073

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