GENERAL INFO

Title: 000272737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6N2O6
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: -944.346019822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8109 2.2010 0.3858 2.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6219 -110.2761 -92.8863 8.6281 -3.9295 -0.8987

JOB |

Energies

Energy Value Units
SCF Done: -944.346020627 Eh
Zero-point correction 0.155299 Eh
Thermal correction to Energy 0.170441 Eh
Thermal correction to Enthalpy 0.171385 Eh
Thermal correction to Gibbs Free Energy 0.110073 Eh
Sum of electronic and zero-point Energies -944.190722 Eh
Sum of electronic and thermal Energies -944.175580 Eh
Sum of electronic and thermal Enthalpies -944.174635 Eh
Sum of electronic and thermal Free Energies -944.235948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8090 2.1990 0.4005 2.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7008 -110.1827 -92.9077 8.7580 -3.7847 -1.0600

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