GENERAL INFO

Title: 000212363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N4O8
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: -1127.57115227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0000 -4.6189 4.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9553 -131.1404 -108.2775 -0.9957 0.0100 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1127.57115515 Eh
Zero-point correction 0.157719 Eh
Thermal correction to Energy 0.174361 Eh
Thermal correction to Enthalpy 0.175305 Eh
Thermal correction to Gibbs Free Energy 0.110308 Eh
Sum of electronic and zero-point Energies -1127.413436 Eh
Sum of electronic and thermal Energies -1127.396794 Eh
Sum of electronic and thermal Enthalpies -1127.395850 Eh
Sum of electronic and thermal Free Energies -1127.460848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0000 4.6188 4.6188

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0223 -131.0720 -107.9350 0.2010 -0.0100 0.0021

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