GENERAL INFO

Title: 000254579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3
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: -665.319824237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8728 -6.6267 -0.0010 6.6839

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9598 -104.6298 -88.6148 4.3922 0.0021 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -665.319819700 Eh
Zero-point correction 0.209443 Eh
Thermal correction to Energy 0.221089 Eh
Thermal correction to Enthalpy 0.222034 Eh
Thermal correction to Gibbs Free Energy 0.171372 Eh
Sum of electronic and zero-point Energies -665.110377 Eh
Sum of electronic and thermal Energies -665.098730 Eh
Sum of electronic and thermal Enthalpies -665.097786 Eh
Sum of electronic and thermal Free Energies -665.148448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7951 6.6365 -0.0005 6.6839

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8821 -105.7151 -88.6148 -4.2016 -0.0010 0.0033

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