GENERAL INFO

Title: 000296428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O4
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: -795.296322640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8430 1.6694 -2.3706 8.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1136 -94.1958 -91.5465 -0.9845 -1.7067 -2.3081

JOB |

Energies

Energy Value Units
SCF Done: -795.296303863 Eh
Zero-point correction 0.170540 Eh
Thermal correction to Energy 0.183979 Eh
Thermal correction to Enthalpy 0.184923 Eh
Thermal correction to Gibbs Free Energy 0.128057 Eh
Sum of electronic and zero-point Energies -795.125764 Eh
Sum of electronic and thermal Energies -795.112325 Eh
Sum of electronic and thermal Enthalpies -795.111381 Eh
Sum of electronic and thermal Free Energies -795.168247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8493 -0.5170 2.8365 8.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5839 -95.4744 -90.5582 1.6394 1.4582 -0.6865

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