GENERAL INFO

Title: 000287115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13N9
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: -1108.82794765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0726 -6.7744 -1.0872 6.9444

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9157 -130.9954 -150.6473 28.7346 3.2007 2.0843

JOB |

Energies

Energy Value Units
SCF Done: -1108.82796653 Eh
Zero-point correction 0.281207 Eh
Thermal correction to Energy 0.301194 Eh
Thermal correction to Enthalpy 0.302138 Eh
Thermal correction to Gibbs Free Energy 0.231077 Eh
Sum of electronic and zero-point Energies -1108.546759 Eh
Sum of electronic and thermal Energies -1108.526773 Eh
Sum of electronic and thermal Enthalpies -1108.525829 Eh
Sum of electronic and thermal Free Energies -1108.596890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0076 -6.8704 0.0708 6.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5699 -131.1992 -150.8512 29.3258 -0.1968 0.2629

Report data Creative Commons License
This HTML file Creative Commons License