GENERAL INFO

Title: 000275949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17N5O3
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: -1193.99400831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1725 2.6812 1.2434 5.9574

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6799 -158.7885 -144.8769 26.6648 -13.4542 -2.2374

JOB |

Energies

Energy Value Units
SCF Done: -1193.99395735 Eh
Zero-point correction 0.328695 Eh
Thermal correction to Energy 0.351916 Eh
Thermal correction to Enthalpy 0.352860 Eh
Thermal correction to Gibbs Free Energy 0.271073 Eh
Sum of electronic and zero-point Energies -1193.665263 Eh
Sum of electronic and thermal Energies -1193.642041 Eh
Sum of electronic and thermal Enthalpies -1193.641097 Eh
Sum of electronic and thermal Free Energies -1193.722884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1829 4.8131 -1.4838 5.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4920 -139.5904 -145.2522 -1.5447 -2.8951 8.3781

Report data Creative Commons License
This HTML file Creative Commons License