GENERAL INFO

Title: 000287259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3O
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: -778.536070357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3520 3.2579 0.0004 4.6744

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3692 -102.9313 -107.9605 -0.0534 0.0007 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -778.536072400 Eh
Zero-point correction 0.219651 Eh
Thermal correction to Energy 0.233675 Eh
Thermal correction to Enthalpy 0.234619 Eh
Thermal correction to Gibbs Free Energy 0.177347 Eh
Sum of electronic and zero-point Energies -778.316422 Eh
Sum of electronic and thermal Energies -778.302397 Eh
Sum of electronic and thermal Enthalpies -778.301453 Eh
Sum of electronic and thermal Free Energies -778.358726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3677 -3.2417 -0.0004 4.6744

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3194 -102.7865 -107.9606 0.0586 -0.0007 0.0000

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