GENERAL INFO

Title: 000075505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 4 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: -833.830688083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0054 5.7971 0.0004 5.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2002 -105.3543 -118.4734 0.0141 0.0007 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -833.830688078 Eh
Zero-point correction 0.236036 Eh
Thermal correction to Energy 0.252062 Eh
Thermal correction to Enthalpy 0.253006 Eh
Thermal correction to Gibbs Free Energy 0.191827 Eh
Sum of electronic and zero-point Energies -833.594652 Eh
Sum of electronic and thermal Energies -833.578626 Eh
Sum of electronic and thermal Enthalpies -833.577682 Eh
Sum of electronic and thermal Free Energies -833.638861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 -5.7971 -0.0004 5.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2000 -106.2992 -118.4734 0.0020 -0.0007 0.0047

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