GENERAL INFO

Title: 000278862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3O2
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: -815.563237169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1771 -2.9776 -2.5447 6.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8587 -99.7296 -100.9485 9.5817 4.3809 8.6429

JOB |

Energies

Energy Value Units
SCF Done: -815.563261099 Eh
Zero-point correction 0.216859 Eh
Thermal correction to Energy 0.232122 Eh
Thermal correction to Enthalpy 0.233067 Eh
Thermal correction to Gibbs Free Energy 0.172131 Eh
Sum of electronic and zero-point Energies -815.346402 Eh
Sum of electronic and thermal Energies -815.331139 Eh
Sum of electronic and thermal Enthalpies -815.330194 Eh
Sum of electronic and thermal Free Energies -815.391130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3705 3.6429 -0.1736 6.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6533 -90.4791 -109.2560 -8.1719 3.3810 2.1113

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