GENERAL INFO

Title: 000253199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3O
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: -740.464482150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4780 1.5865 -0.5720 7.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1830 -80.6398 -102.8889 14.2075 -0.0651 -0.8352

JOB |

Energies

Energy Value Units
SCF Done: -740.464484598 Eh
Zero-point correction 0.213949 Eh
Thermal correction to Energy 0.227843 Eh
Thermal correction to Enthalpy 0.228787 Eh
Thermal correction to Gibbs Free Energy 0.172801 Eh
Sum of electronic and zero-point Energies -740.250536 Eh
Sum of electronic and thermal Energies -740.236642 Eh
Sum of electronic and thermal Enthalpies -740.235698 Eh
Sum of electronic and thermal Free Energies -740.291684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5108 -1.4307 -0.5537 7.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1894 -81.1873 -102.9399 15.1170 -0.3724 0.4235

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