GENERAL INFO

Title: 000212086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N3O2
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: -781.171018608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4078 8.1268 -0.9580 8.1932

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5613 -107.7056 -100.0134 -9.2791 1.7574 2.3902

JOB |

Energies

Energy Value Units
SCF Done: -781.171119770 Eh
Zero-point correction 0.283248 Eh
Thermal correction to Energy 0.298256 Eh
Thermal correction to Enthalpy 0.299200 Eh
Thermal correction to Gibbs Free Energy 0.240223 Eh
Sum of electronic and zero-point Energies -780.887872 Eh
Sum of electronic and thermal Energies -780.872864 Eh
Sum of electronic and thermal Enthalpies -780.871920 Eh
Sum of electronic and thermal Free Energies -780.930897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3774 -8.1816 -0.2087 8.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5303 -109.0086 -99.5208 9.7684 -0.3611 0.4886

Report data Creative Commons License
This HTML file Creative Commons License