GENERAL INFO

Title: 000268953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N2O4
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: -833.232473510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1522 -5.4343 -1.5958 7.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5065 -90.1998 -99.6947 -12.1007 4.4771 1.6817

JOB |

Energies

Energy Value Units
SCF Done: -833.232438330 Eh
Zero-point correction 0.176896 Eh
Thermal correction to Energy 0.189954 Eh
Thermal correction to Enthalpy 0.190898 Eh
Thermal correction to Gibbs Free Energy 0.136695 Eh
Sum of electronic and zero-point Energies -833.055542 Eh
Sum of electronic and thermal Energies -833.042485 Eh
Sum of electronic and thermal Enthalpies -833.041541 Eh
Sum of electronic and thermal Free Energies -833.095743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5137 5.0990 -1.4920 7.6569

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4828 -88.2626 -99.8513 -11.0464 -4.6402 -1.6081

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