GENERAL INFO

Title: 000248521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O2
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: -606.900930675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7294 -4.5731 3.5205 7.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5371 -75.8432 -69.4184 -4.9581 6.6137 2.2608

JOB |

Energies

Energy Value Units
SCF Done: -606.900920853 Eh
Zero-point correction 0.155616 Eh
Thermal correction to Energy 0.166663 Eh
Thermal correction to Enthalpy 0.167607 Eh
Thermal correction to Gibbs Free Energy 0.117144 Eh
Sum of electronic and zero-point Energies -606.745305 Eh
Sum of electronic and thermal Energies -606.734258 Eh
Sum of electronic and thermal Enthalpies -606.733314 Eh
Sum of electronic and thermal Free Energies -606.783777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6553 5.2884 -2.4564 7.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8448 -77.1834 -68.6688 6.2294 -5.1563 0.8582

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