GENERAL INFO

Title: 000241354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O2
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: -664.586831263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8909 -3.1100 0.9038 4.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2701 -74.2013 -87.5259 -0.1317 1.1239 4.7813

JOB |

Energies

Energy Value Units
SCF Done: -664.586806242 Eh
Zero-point correction 0.217593 Eh
Thermal correction to Energy 0.232032 Eh
Thermal correction to Enthalpy 0.232976 Eh
Thermal correction to Gibbs Free Energy 0.175107 Eh
Sum of electronic and zero-point Energies -664.369213 Eh
Sum of electronic and thermal Energies -664.354774 Eh
Sum of electronic and thermal Enthalpies -664.353830 Eh
Sum of electronic and thermal Free Energies -664.411699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7543 -2.0367 0.7772 4.3413

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5695 -73.7537 -88.0336 3.5963 2.6452 3.0299

Report data Creative Commons License
This HTML file Creative Commons License