GENERAL INFO

Title: 000150313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -701.192825844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5759 3.4695 -0.0839 4.3220

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9671 -90.4296 -94.8964 4.2722 -0.0775 -0.0496

JOB |

Energies

Energy Value Units
SCF Done: -701.192828421 Eh
Zero-point correction 0.185069 Eh
Thermal correction to Energy 0.197387 Eh
Thermal correction to Enthalpy 0.198331 Eh
Thermal correction to Gibbs Free Energy 0.146750 Eh
Sum of electronic and zero-point Energies -701.007759 Eh
Sum of electronic and thermal Energies -700.995442 Eh
Sum of electronic and thermal Enthalpies -700.994497 Eh
Sum of electronic and thermal Free Energies -701.046078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7175 -3.3609 0.0020 4.3221

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4839 -90.3246 -94.8959 -4.4639 0.0123 0.0130

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