GENERAL INFO

Title: 000097512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 N 3 O 2
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: -621.668909985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9220 -3.0916 -0.0007 4.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1731 -67.7698 -74.0915 13.9933 0.0013 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -621.668910027 Eh
Zero-point correction 0.121294 Eh
Thermal correction to Energy 0.129983 Eh
Thermal correction to Enthalpy 0.130927 Eh
Thermal correction to Gibbs Free Energy 0.086916 Eh
Sum of electronic and zero-point Energies -621.547616 Eh
Sum of electronic and thermal Energies -621.538927 Eh
Sum of electronic and thermal Enthalpies -621.537983 Eh
Sum of electronic and thermal Free Energies -621.581994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9297 3.0819 0.0007 4.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6290 -67.5653 -74.0915 -13.6332 -0.0012 -0.0023

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