GENERAL INFO

Title: 000167909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 N 2 O 5
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -715.155644992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2728 -2.1082 0.0015 3.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6792 -91.9901 -73.7107 -6.4529 -0.0086 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -715.155645406 Eh
Zero-point correction 0.092131 Eh
Thermal correction to Energy 0.101856 Eh
Thermal correction to Enthalpy 0.102800 Eh
Thermal correction to Gibbs Free Energy 0.056001 Eh
Sum of electronic and zero-point Energies -715.063514 Eh
Sum of electronic and thermal Energies -715.053790 Eh
Sum of electronic and thermal Enthalpies -715.052845 Eh
Sum of electronic and thermal Free Energies -715.099645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2995 1.9261 0.0003 2.9996

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6636 -91.8781 -73.7107 -6.6333 0.0074 0.0038

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