GENERAL INFO

Title: 000079359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 6 O 2
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: -1171.60475827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0828 3.4635 -0.0289 6.9999

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9064 -137.7817 -155.6132 36.3942 -0.3098 -0.0961

JOB |

Energies

Energy Value Units
SCF Done: -1171.60475883 Eh
Zero-point correction 0.292771 Eh
Thermal correction to Energy 0.314364 Eh
Thermal correction to Enthalpy 0.315308 Eh
Thermal correction to Gibbs Free Energy 0.238077 Eh
Sum of electronic and zero-point Energies -1171.311988 Eh
Sum of electronic and thermal Energies -1171.290395 Eh
Sum of electronic and thermal Enthalpies -1171.289451 Eh
Sum of electronic and thermal Free Energies -1171.366682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0849 -3.4601 -0.0071 6.9999

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3466 -137.6153 -155.6137 35.8055 0.0699 -0.0311

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