GENERAL INFO

Title: 000029244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 N 3 O 4
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: -694.543820829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8381 6.1631 -0.0002 6.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7240 -70.1064 -71.7957 -0.4048 0.0007 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -694.543823963 Eh
Zero-point correction 0.093699 Eh
Thermal correction to Energy 0.103746 Eh
Thermal correction to Enthalpy 0.104690 Eh
Thermal correction to Gibbs Free Energy 0.057455 Eh
Sum of electronic and zero-point Energies -694.450125 Eh
Sum of electronic and thermal Energies -694.440078 Eh
Sum of electronic and thermal Enthalpies -694.439134 Eh
Sum of electronic and thermal Free Energies -694.486369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6673 6.2115 -0.0002 6.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6889 -69.9423 -71.7956 -0.9792 0.0007 0.0012

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