GENERAL INFO

Title: 000019495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 N 5 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: -769.037533956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4028 2.5056 0.0006 2.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6080 -95.6428 -90.7036 -1.7169 -0.0010 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -769.037534082 Eh
Zero-point correction 0.134067 Eh
Thermal correction to Energy 0.147894 Eh
Thermal correction to Enthalpy 0.148839 Eh
Thermal correction to Gibbs Free Energy 0.091517 Eh
Sum of electronic and zero-point Energies -768.903467 Eh
Sum of electronic and thermal Energies -768.889640 Eh
Sum of electronic and thermal Enthalpies -768.888695 Eh
Sum of electronic and thermal Free Energies -768.946017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4039 2.5054 0.0006 2.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4893 -95.7188 -90.7036 -2.0971 -0.0010 0.0016

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