GENERAL INFO

Title: 000059560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -873.031599388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5039 -0.1851 0.7828 3.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4123 -119.5557 -107.5952 -1.5742 0.2335 -5.2890

JOB |

Energies

Energy Value Units
SCF Done: -873.031622074 Eh
Zero-point correction 0.263956 Eh
Thermal correction to Energy 0.280822 Eh
Thermal correction to Enthalpy 0.281766 Eh
Thermal correction to Gibbs Free Energy 0.216891 Eh
Sum of electronic and zero-point Energies -872.767666 Eh
Sum of electronic and thermal Energies -872.750800 Eh
Sum of electronic and thermal Enthalpies -872.749856 Eh
Sum of electronic and thermal Free Energies -872.814731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5075 -0.7897 0.0477 3.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2715 -105.7026 -121.6026 -1.2072 -0.1621 0.0287

Report data Creative Commons License
This HTML file Creative Commons License