GENERAL INFO

Title: 000249760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22N4O3
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: -875.897455650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 2.4199 3.9443 4.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9541 -114.9303 -110.8946 -0.0036 0.0022 4.7847

JOB |

Energies

Energy Value Units
SCF Done: -875.897412243 Eh
Zero-point correction 0.342305 Eh
Thermal correction to Energy 0.360556 Eh
Thermal correction to Enthalpy 0.361501 Eh
Thermal correction to Gibbs Free Energy 0.292807 Eh
Sum of electronic and zero-point Energies -875.555107 Eh
Sum of electronic and thermal Energies -875.536856 Eh
Sum of electronic and thermal Enthalpies -875.535912 Eh
Sum of electronic and thermal Free Energies -875.604606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.2277 -4.0559 4.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9538 -115.1516 -110.3708 0.0003 -0.0007 4.7974

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