GENERAL INFO

Title: 000238725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5N3O6
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: -846.195616178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4797 -2.8198 0.1173 4.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3308 -106.6843 -86.9738 -4.7654 -1.2955 5.0304

JOB |

Energies

Energy Value Units
SCF Done: -846.195645937 Eh
Zero-point correction 0.126032 Eh
Thermal correction to Energy 0.139982 Eh
Thermal correction to Enthalpy 0.140926 Eh
Thermal correction to Gibbs Free Energy 0.083727 Eh
Sum of electronic and zero-point Energies -846.069614 Eh
Sum of electronic and thermal Energies -846.055664 Eh
Sum of electronic and thermal Enthalpies -846.054720 Eh
Sum of electronic and thermal Free Energies -846.111919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0727 -3.2606 -0.0076 4.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3855 -106.4455 -86.1341 8.8983 0.0273 0.0198

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