GENERAL INFO

Title: 000258174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15N5O
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: -1080.62013298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0144 0.1976 0.0476 3.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4080 -137.2138 -142.5779 -5.1438 2.8817 1.7727

JOB |

Energies

Energy Value Units
SCF Done: -1080.62014031 Eh
Zero-point correction 0.303650 Eh
Thermal correction to Energy 0.323784 Eh
Thermal correction to Enthalpy 0.324728 Eh
Thermal correction to Gibbs Free Energy 0.253332 Eh
Sum of electronic and zero-point Energies -1080.316491 Eh
Sum of electronic and thermal Energies -1080.296356 Eh
Sum of electronic and thermal Enthalpies -1080.295412 Eh
Sum of electronic and thermal Free Energies -1080.366809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0099 0.2596 -0.0080 3.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5366 -137.0271 -142.4848 5.0735 2.9413 -1.6663

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