GENERAL INFO

Title: 000124322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 5 O 1
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: -617.968944225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2484 0.5902 -0.0002 3.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8105 -81.7367 -76.3541 -3.9615 0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -617.968945593 Eh
Zero-point correction 0.125815 Eh
Thermal correction to Energy 0.134677 Eh
Thermal correction to Enthalpy 0.135621 Eh
Thermal correction to Gibbs Free Energy 0.091682 Eh
Sum of electronic and zero-point Energies -617.843131 Eh
Sum of electronic and thermal Energies -617.834269 Eh
Sum of electronic and thermal Enthalpies -617.833325 Eh
Sum of electronic and thermal Free Energies -617.877264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2569 0.5412 -0.0002 3.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8163 -81.8867 -76.3541 -3.5276 0.0005 -0.0002

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