GENERAL INFO

Title: 000003698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1769
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: -625.156448905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8762 -0.4564 0.1073 0.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3520 -59.8126 -84.6137 7.9382 -1.0475 -0.4882

JOB |

Energies

Energy Value Units
SCF Done: -625.156447374 Eh
Zero-point correction 0.176349 Eh
Thermal correction to Energy 0.187614 Eh
Thermal correction to Enthalpy 0.188558 Eh
Thermal correction to Gibbs Free Energy 0.138863 Eh
Sum of electronic and zero-point Energies -624.980098 Eh
Sum of electronic and thermal Energies -624.968834 Eh
Sum of electronic and thermal Enthalpies -624.967890 Eh
Sum of electronic and thermal Free Energies -625.017584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8806 0.4475 0.1089 0.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3439 -59.9902 -84.6106 8.3829 1.0589 0.5509

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