GENERAL INFO

Title: 000276879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174389
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: -795.231413484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9813 -0.0331 -0.0002 6.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1359 -108.3065 -89.4242 -7.1951 -0.0021 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -795.231406016 Eh
Zero-point correction 0.168917 Eh
Thermal correction to Energy 0.182634 Eh
Thermal correction to Enthalpy 0.183578 Eh
Thermal correction to Gibbs Free Energy 0.127563 Eh
Sum of electronic and zero-point Energies -795.062489 Eh
Sum of electronic and thermal Energies -795.048772 Eh
Sum of electronic and thermal Enthalpies -795.047828 Eh
Sum of electronic and thermal Free Energies -795.103843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9812 -0.0487 0.0002 6.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5296 -108.4743 -89.4242 7.1134 0.0016 -0.0015

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