GENERAL INFO

Title: 000260588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N5O
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: -816.539292533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4401 3.3953 -0.3499 5.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7510 -98.6345 -110.9054 15.3905 -2.6132 -2.9791

JOB |

Energies

Energy Value Units
SCF Done: -816.539299378 Eh
Zero-point correction 0.305937 Eh
Thermal correction to Energy 0.325585 Eh
Thermal correction to Enthalpy 0.326529 Eh
Thermal correction to Gibbs Free Energy 0.256213 Eh
Sum of electronic and zero-point Energies -816.233362 Eh
Sum of electronic and thermal Energies -816.213715 Eh
Sum of electronic and thermal Enthalpies -816.212770 Eh
Sum of electronic and thermal Free Energies -816.283087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3598 -3.4753 -0.5260 5.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7572 -99.8578 -110.7230 15.0665 3.2024 3.1588

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