GENERAL INFO

Title: 000283180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O3
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: -720.084259796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7335 5.9290 0.0018 8.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0540 -77.3015 -87.3004 11.7803 -0.0021 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -720.084259901 Eh
Zero-point correction 0.165652 Eh
Thermal correction to Energy 0.178351 Eh
Thermal correction to Enthalpy 0.179295 Eh
Thermal correction to Gibbs Free Energy 0.125428 Eh
Sum of electronic and zero-point Energies -719.918608 Eh
Sum of electronic and thermal Energies -719.905909 Eh
Sum of electronic and thermal Enthalpies -719.904965 Eh
Sum of electronic and thermal Free Energies -719.958832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7316 5.9308 0.0018 8.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2512 -77.3067 -87.3004 11.6674 -0.0019 0.0001

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