GENERAL INFO

Title: 000279596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6N2O2
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: -605.743778616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7785 4.0972 -0.0063 7.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6591 -63.2131 -75.7960 13.6573 -0.0207 0.0065

JOB |

Energies

Energy Value Units
SCF Done: -605.743781089 Eh
Zero-point correction 0.135075 Eh
Thermal correction to Energy 0.144971 Eh
Thermal correction to Enthalpy 0.145915 Eh
Thermal correction to Gibbs Free Energy 0.099519 Eh
Sum of electronic and zero-point Energies -605.608706 Eh
Sum of electronic and thermal Energies -605.598810 Eh
Sum of electronic and thermal Enthalpies -605.597866 Eh
Sum of electronic and thermal Free Energies -605.644262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8659 3.9488 -0.0049 7.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9542 -62.9033 -75.7961 13.3775 -0.0167 0.0112

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