GENERAL INFO

Title: 000284724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N4O3
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: -1100.67047026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3648 2.7142 -0.6306 6.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2424 -129.1498 -138.9520 28.7106 -0.9581 -1.0497

JOB |

Energies

Energy Value Units
SCF Done: -1100.67046311 Eh
Zero-point correction 0.306916 Eh
Thermal correction to Energy 0.327619 Eh
Thermal correction to Enthalpy 0.328564 Eh
Thermal correction to Gibbs Free Energy 0.255698 Eh
Sum of electronic and zero-point Energies -1100.363547 Eh
Sum of electronic and thermal Energies -1100.342844 Eh
Sum of electronic and thermal Enthalpies -1100.341900 Eh
Sum of electronic and thermal Free Energies -1100.414765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9912 -2.8058 1.9400 6.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5070 -137.9918 -136.1482 18.6830 -21.5359 -1.8122

Report data Creative Commons License
This HTML file Creative Commons License