GENERAL INFO

Title: 000283354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5N3O9
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: -1071.40258414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0806 -0.4896 -0.0098 1.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0853 -115.6956 -104.2920 1.8921 2.4171 -2.7271

JOB |

Energies

Energy Value Units
SCF Done: -1071.40257962 Eh
Zero-point correction 0.133236 Eh
Thermal correction to Energy 0.150134 Eh
Thermal correction to Enthalpy 0.151078 Eh
Thermal correction to Gibbs Free Energy 0.085957 Eh
Sum of electronic and zero-point Energies -1071.269343 Eh
Sum of electronic and thermal Energies -1071.252446 Eh
Sum of electronic and thermal Enthalpies -1071.251502 Eh
Sum of electronic and thermal Free Energies -1071.316623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0729 -0.5001 -0.0794 1.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1399 -116.3436 -103.6888 -2.5675 1.9619 0.6098

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