GENERAL INFO

Title: 000007434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 N 3 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: -844.799306347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0005 -0.0011 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9272 -105.9305 -80.2188 -0.0028 0.0018 0.0216

JOB |

Energies

Energy Value Units
SCF Done: -844.799306426 Eh
Zero-point correction 0.101987 Eh
Thermal correction to Energy 0.114308 Eh
Thermal correction to Enthalpy 0.115252 Eh
Thermal correction to Gibbs Free Energy 0.061785 Eh
Sum of electronic and zero-point Energies -844.697320 Eh
Sum of electronic and thermal Energies -844.684999 Eh
Sum of electronic and thermal Enthalpies -844.684055 Eh
Sum of electronic and thermal Free Energies -844.737522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0003 0.0011 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9305 -105.9272 -80.2188 -0.0028 0.0216 0.0018

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