GENERAL INFO

Title: 000266443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N5O
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: -852.322271119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5049 -2.8426 -0.5668 3.8309

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9546 -100.7334 -116.8016 -11.2823 -2.1017 3.8414

JOB |

Energies

Energy Value Units
SCF Done: -852.322268748 Eh
Zero-point correction 0.268975 Eh
Thermal correction to Energy 0.286768 Eh
Thermal correction to Enthalpy 0.287712 Eh
Thermal correction to Gibbs Free Energy 0.222832 Eh
Sum of electronic and zero-point Energies -852.053293 Eh
Sum of electronic and thermal Energies -852.035501 Eh
Sum of electronic and thermal Enthalpies -852.034557 Eh
Sum of electronic and thermal Free Energies -852.099437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6400 2.7757 -0.0089 3.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0379 -98.9997 -117.6619 11.3767 -0.0548 0.0468

Report data Creative Commons License
This HTML file Creative Commons License