GENERAL INFO

Title: 000194899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -885.122157647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5171 3.1835 -2.2737 4.6519

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1558 -96.8144 -96.7646 12.8353 -11.4493 1.9318

JOB |

Energies

Energy Value Units
SCF Done: -885.122154563 Eh
Zero-point correction 0.135254 Eh
Thermal correction to Energy 0.150340 Eh
Thermal correction to Enthalpy 0.151284 Eh
Thermal correction to Gibbs Free Energy 0.089400 Eh
Sum of electronic and zero-point Energies -884.986900 Eh
Sum of electronic and thermal Energies -884.971815 Eh
Sum of electronic and thermal Enthalpies -884.970871 Eh
Sum of electronic and thermal Free Energies -885.032755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3779 -3.9981 0.0189 4.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3024 -96.4311 -94.8783 16.0653 -0.0161 -0.0430

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