GENERAL INFO

Title: 000028852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 2 O 6
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: -945.421720380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9773 -0.2567 -2.0124 6.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4950 -98.8974 -104.0293 -22.1573 -6.6633 1.3933

JOB |

Energies

Energy Value Units
SCF Done: -945.421724816 Eh
Zero-point correction 0.174023 Eh
Thermal correction to Energy 0.191007 Eh
Thermal correction to Enthalpy 0.191951 Eh
Thermal correction to Gibbs Free Energy 0.126347 Eh
Sum of electronic and zero-point Energies -945.247702 Eh
Sum of electronic and thermal Energies -945.230718 Eh
Sum of electronic and thermal Enthalpies -945.229774 Eh
Sum of electronic and thermal Free Energies -945.295378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0679 -0.6366 1.6189 6.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3803 -101.1250 -102.8067 21.9319 -5.4012 -2.5372

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