GENERAL INFO

Title: 000072759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45681
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: -717.740904688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3065 0.0001 -0.0016 8.3065

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3602 -95.8510 -83.0967 0.0006 0.0039 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -717.740904689 Eh
Zero-point correction 0.121134 Eh
Thermal correction to Energy 0.131549 Eh
Thermal correction to Enthalpy 0.132493 Eh
Thermal correction to Gibbs Free Energy 0.084642 Eh
Sum of electronic and zero-point Energies -717.619771 Eh
Sum of electronic and thermal Energies -717.609356 Eh
Sum of electronic and thermal Enthalpies -717.608412 Eh
Sum of electronic and thermal Free Energies -717.656263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3065 -0.0001 0.0016 8.3065

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6479 -95.8510 -83.0967 -0.0004 0.0044 -0.0038

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