GENERAL INFO

Title: 000122886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 3 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: -625.183887638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7396 -2.8856 0.0000 3.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7267 -66.8347 -86.5071 -12.7952 -0.0006 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -625.183909513 Eh
Zero-point correction 0.176698 Eh
Thermal correction to Energy 0.187865 Eh
Thermal correction to Enthalpy 0.188809 Eh
Thermal correction to Gibbs Free Energy 0.139391 Eh
Sum of electronic and zero-point Energies -625.007211 Eh
Sum of electronic and thermal Energies -624.996045 Eh
Sum of electronic and thermal Enthalpies -624.995101 Eh
Sum of electronic and thermal Free Energies -625.044518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5392 -3.0634 0.0000 3.9790

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3661 -68.7311 -86.5065 -12.6984 -0.0005 -0.0001

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