GENERAL INFO

Title: 000131796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 6 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: -1058.48771948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5189 3.9731 0.5166 4.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9082 -151.1629 -139.6432 28.4653 -0.9300 -2.6360

JOB |

Energies

Energy Value Units
SCF Done: -1058.48767902 Eh
Zero-point correction 0.286590 Eh
Thermal correction to Energy 0.305366 Eh
Thermal correction to Enthalpy 0.306310 Eh
Thermal correction to Gibbs Free Energy 0.237657 Eh
Sum of electronic and zero-point Energies -1058.201089 Eh
Sum of electronic and thermal Energies -1058.182313 Eh
Sum of electronic and thermal Enthalpies -1058.181369 Eh
Sum of electronic and thermal Free Energies -1058.250022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5047 3.8884 0.9872 4.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5803 -150.7021 -140.4119 28.0003 1.2800 -4.4511

Report data Creative Commons License
This HTML file Creative Commons License