GENERAL INFO

Title: 000276810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9N3O2
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: -852.475429455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3910 -7.6506 -1.0217 8.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8734 -117.2183 -111.7875 26.5117 3.4810 -1.4189

JOB |

Energies

Energy Value Units
SCF Done: -852.475414337 Eh
Zero-point correction 0.201978 Eh
Thermal correction to Energy 0.216642 Eh
Thermal correction to Enthalpy 0.217586 Eh
Thermal correction to Gibbs Free Energy 0.158536 Eh
Sum of electronic and zero-point Energies -852.273436 Eh
Sum of electronic and thermal Energies -852.258772 Eh
Sum of electronic and thermal Enthalpies -852.257828 Eh
Sum of electronic and thermal Free Energies -852.316879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4144 -7.7107 0.0200 8.0799

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0762 -117.0418 -111.5118 -26.7934 -0.0739 0.0587

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