GENERAL INFO

Title: 000253444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N2O3
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: -758.241184715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2782 1.3114 -1.8854 2.3134

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9647 -90.3154 -91.2889 5.7989 10.7680 0.6409

JOB |

Energies

Energy Value Units
SCF Done: -758.241166637 Eh
Zero-point correction 0.173677 Eh
Thermal correction to Energy 0.186493 Eh
Thermal correction to Enthalpy 0.187438 Eh
Thermal correction to Gibbs Free Energy 0.133159 Eh
Sum of electronic and zero-point Energies -758.067490 Eh
Sum of electronic and thermal Energies -758.054673 Eh
Sum of electronic and thermal Enthalpies -758.053729 Eh
Sum of electronic and thermal Free Energies -758.108008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2107 0.6827 -2.2004 2.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3188 -91.8615 -91.9678 11.8746 -1.9787 0.9631

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