GENERAL INFO

Title: 000087759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 N 2 O 2
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: -605.662472111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5517 3.0420 -0.0012 7.2234

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8770 -68.3212 -75.9535 -5.2718 0.0082 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -605.662465369 Eh
Zero-point correction 0.133821 Eh
Thermal correction to Energy 0.143383 Eh
Thermal correction to Enthalpy 0.144327 Eh
Thermal correction to Gibbs Free Energy 0.098001 Eh
Sum of electronic and zero-point Energies -605.528644 Eh
Sum of electronic and thermal Energies -605.519082 Eh
Sum of electronic and thermal Enthalpies -605.518138 Eh
Sum of electronic and thermal Free Energies -605.564464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5906 2.9568 -0.0012 7.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0882 -68.1709 -75.9533 -4.8956 0.0081 -0.0035

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