GENERAL INFO

Title: 000285732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20N4O
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: -724.494080404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0734 -3.2334 -3.1795 4.9863

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6770 -97.4952 -87.5790 5.3600 6.7484 6.9160

JOB |

Energies

Energy Value Units
SCF Done: -724.494089285 Eh
Zero-point correction 0.307544 Eh
Thermal correction to Energy 0.325883 Eh
Thermal correction to Enthalpy 0.326827 Eh
Thermal correction to Gibbs Free Energy 0.258022 Eh
Sum of electronic and zero-point Energies -724.186546 Eh
Sum of electronic and thermal Energies -724.168207 Eh
Sum of electronic and thermal Enthalpies -724.167262 Eh
Sum of electronic and thermal Free Energies -724.236067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2407 1.6534 -4.1361 4.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0357 -101.0437 -83.3222 2.3850 -7.9166 -0.8213

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