GENERAL INFO

Title: 000289679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N4O
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: -794.528446349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7957 -4.0453 -0.0001 4.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5280 -90.1523 -109.1034 13.0788 0.0004 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -794.528446686 Eh
Zero-point correction 0.207497 Eh
Thermal correction to Energy 0.221526 Eh
Thermal correction to Enthalpy 0.222471 Eh
Thermal correction to Gibbs Free Energy 0.164761 Eh
Sum of electronic and zero-point Energies -794.320949 Eh
Sum of electronic and thermal Energies -794.306920 Eh
Sum of electronic and thermal Enthalpies -794.305976 Eh
Sum of electronic and thermal Free Energies -794.363686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7905 -4.0489 -0.0001 4.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4753 -90.4246 -109.1034 13.1699 0.0002 0.0001

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