GENERAL INFO

Title: 000038044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -755.975249280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5094 5.2274 0.0133 9.9867

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5011 -82.2915 -86.6280 -2.8539 -0.0350 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -755.975257740 Eh
Zero-point correction 0.141853 Eh
Thermal correction to Energy 0.152724 Eh
Thermal correction to Enthalpy 0.153668 Eh
Thermal correction to Gibbs Free Energy 0.104779 Eh
Sum of electronic and zero-point Energies -755.833404 Eh
Sum of electronic and thermal Energies -755.822534 Eh
Sum of electronic and thermal Enthalpies -755.821590 Eh
Sum of electronic and thermal Free Energies -755.870478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4246 5.3629 -0.0170 9.9867

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0461 -82.8116 -86.6284 2.9339 -0.0387 0.0039

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