GENERAL INFO

Title: 000291339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N4O
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: -833.785131866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4760 4.9494 0.0939 5.5350

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1115 -97.1987 -115.1075 -16.9794 -0.6598 0.8549

JOB |

Energies

Energy Value Units
SCF Done: -833.785130692 Eh
Zero-point correction 0.235053 Eh
Thermal correction to Energy 0.250742 Eh
Thermal correction to Enthalpy 0.251686 Eh
Thermal correction to Gibbs Free Energy 0.189708 Eh
Sum of electronic and zero-point Energies -833.550078 Eh
Sum of electronic and thermal Energies -833.534389 Eh
Sum of electronic and thermal Enthalpies -833.533445 Eh
Sum of electronic and thermal Free Energies -833.595423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4175 4.9788 0.0605 5.5351

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5614 -98.0688 -115.1442 17.1309 -0.1154 -0.4239

Report data Creative Commons License
This HTML file Creative Commons License