GENERAL INFO

Title: 000292505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3O
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: -664.404263298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6556 4.2806 -0.3774 4.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1870 -83.9105 -90.2371 12.8024 -6.0719 4.4366

JOB |

Energies

Energy Value Units
SCF Done: -664.404271029 Eh
Zero-point correction 0.202671 Eh
Thermal correction to Energy 0.215585 Eh
Thermal correction to Enthalpy 0.216529 Eh
Thermal correction to Gibbs Free Energy 0.160761 Eh
Sum of electronic and zero-point Energies -664.201600 Eh
Sum of electronic and thermal Energies -664.188686 Eh
Sum of electronic and thermal Enthalpies -664.187742 Eh
Sum of electronic and thermal Free Energies -664.243510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6125 -3.7603 -2.0929 4.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4457 -82.1905 -90.6258 8.2928 11.1810 0.1637

Report data Creative Commons License
This HTML file Creative Commons License