GENERAL INFO

Title: 000053461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -795.737307087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7252 -2.9754 -1.1716 3.2789

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6569 -94.1856 -110.1113 -1.4541 -1.3415 -2.9702

JOB |

Energies

Energy Value Units
SCF Done: -795.737289762 Eh
Zero-point correction 0.230818 Eh
Thermal correction to Energy 0.245515 Eh
Thermal correction to Enthalpy 0.246460 Eh
Thermal correction to Gibbs Free Energy 0.186616 Eh
Sum of electronic and zero-point Energies -795.506472 Eh
Sum of electronic and thermal Energies -795.491774 Eh
Sum of electronic and thermal Enthalpies -795.490830 Eh
Sum of electronic and thermal Free Energies -795.550674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8554 2.9167 1.2297 3.2789

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6905 -94.0194 -110.2552 1.8012 1.3309 -2.6658

Report data Creative Commons License
This HTML file Creative Commons License