GENERAL INFO

Title: 000248148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150746
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: -815.530891802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2082 -2.6846 -2.0788 4.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5430 -105.8254 -107.7070 16.3432 13.8134 2.8968

JOB |

Energies

Energy Value Units
SCF Done: -815.530932904 Eh
Zero-point correction 0.216914 Eh
Thermal correction to Energy 0.231904 Eh
Thermal correction to Enthalpy 0.232848 Eh
Thermal correction to Gibbs Free Energy 0.172200 Eh
Sum of electronic and zero-point Energies -815.314019 Eh
Sum of electronic and thermal Energies -815.299029 Eh
Sum of electronic and thermal Enthalpies -815.298085 Eh
Sum of electronic and thermal Free Energies -815.358733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6477 2.9183 -0.0206 4.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3080 -97.0874 -109.8180 20.6625 -0.0035 0.1264

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