GENERAL INFO

Title: 000245813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N3O
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: -666.753505297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4380 0.5903 -5.5484 5.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0358 -83.3730 -89.3425 -6.7344 18.6882 -1.4040

JOB |

Energies

Energy Value Units
SCF Done: -666.753534159 Eh
Zero-point correction 0.244255 Eh
Thermal correction to Energy 0.259773 Eh
Thermal correction to Enthalpy 0.260718 Eh
Thermal correction to Gibbs Free Energy 0.200069 Eh
Sum of electronic and zero-point Energies -666.509279 Eh
Sum of electronic and thermal Energies -666.493761 Eh
Sum of electronic and thermal Enthalpies -666.492817 Eh
Sum of electronic and thermal Free Energies -666.553465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4166 -0.5763 -5.5516 5.5970

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3481 -84.0067 -89.4349 -6.3473 -18.2200 0.6511

Report data Creative Commons License
This HTML file Creative Commons License