GENERAL INFO

Title: 000146473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 5 O 1
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: -811.851067443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5124 3.7905 -3.9250 5.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3658 -101.4452 -111.7766 -24.1053 17.6994 7.8097

JOB |

Energies

Energy Value Units
SCF Done: -811.851068878 Eh
Zero-point correction 0.220803 Eh
Thermal correction to Energy 0.235753 Eh
Thermal correction to Enthalpy 0.236697 Eh
Thermal correction to Gibbs Free Energy 0.175694 Eh
Sum of electronic and zero-point Energies -811.630266 Eh
Sum of electronic and thermal Energies -811.615316 Eh
Sum of electronic and thermal Enthalpies -811.614372 Eh
Sum of electronic and thermal Free Energies -811.675374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0569 -5.4383 0.6754 5.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0604 -119.1584 -99.2686 -25.2595 5.9725 0.9646

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