GENERAL INFO

Title: 000289050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183685
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: -795.305143926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6735 0.5783 1.4287 3.0860

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4144 -96.5435 -90.2578 -11.0675 -1.1017 9.2113

JOB |

Energies

Energy Value Units
SCF Done: -795.305111400 Eh
Zero-point correction 0.172152 Eh
Thermal correction to Energy 0.185060 Eh
Thermal correction to Enthalpy 0.186005 Eh
Thermal correction to Gibbs Free Energy 0.130902 Eh
Sum of electronic and zero-point Energies -795.132959 Eh
Sum of electronic and thermal Energies -795.120051 Eh
Sum of electronic and thermal Enthalpies -795.119107 Eh
Sum of electronic and thermal Free Energies -795.174210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6739 0.4916 -1.4603 3.0861

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8596 -98.9959 -88.3313 10.5791 -2.4873 -8.3794

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