GENERAL INFO

Title: 000161640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 6 O 2
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: -1136.03558914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5210 -7.0437 1.2866 7.5911

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3847 -153.3671 -148.9291 30.0906 -5.7046 1.0998

JOB |

Energies

Energy Value Units
SCF Done: -1136.03557524 Eh
Zero-point correction 0.330970 Eh
Thermal correction to Energy 0.354394 Eh
Thermal correction to Enthalpy 0.355338 Eh
Thermal correction to Gibbs Free Energy 0.274602 Eh
Sum of electronic and zero-point Energies -1135.704606 Eh
Sum of electronic and thermal Energies -1135.681182 Eh
Sum of electronic and thermal Enthalpies -1135.680237 Eh
Sum of electronic and thermal Free Energies -1135.760974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6200 -7.0662 0.9137 7.5915

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6356 -153.9422 -148.7524 29.0369 -4.6521 0.6534

Report data Creative Commons License
This HTML file Creative Commons License