GENERAL INFO

Title: 000275550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N4O3
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: -1101.85563135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0241 -0.0424 5.4449 5.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1961 -138.6938 -138.8765 -30.2905 -0.2779 -0.0916

JOB |

Energies

Energy Value Units
SCF Done: -1101.85563749 Eh
Zero-point correction 0.326709 Eh
Thermal correction to Energy 0.349938 Eh
Thermal correction to Enthalpy 0.350882 Eh
Thermal correction to Gibbs Free Energy 0.270444 Eh
Sum of electronic and zero-point Energies -1101.528928 Eh
Sum of electronic and thermal Energies -1101.505699 Eh
Sum of electronic and thermal Enthalpies -1101.504755 Eh
Sum of electronic and thermal Free Energies -1101.585194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 -0.0007 5.4452 5.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0592 -136.8336 -139.3819 -29.8468 0.0252 0.0184

Report data Creative Commons License
This HTML file Creative Commons License