GENERAL INFO

Title: 000254411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22N6O3
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: -1061.35658971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4800 -4.4975 -0.4852 8.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8510 -118.6179 -134.4810 22.2543 0.6001 2.8400

JOB |

Energies

Energy Value Units
SCF Done: -1061.35652463 Eh
Zero-point correction 0.357667 Eh
Thermal correction to Energy 0.381809 Eh
Thermal correction to Enthalpy 0.382753 Eh
Thermal correction to Gibbs Free Energy 0.302866 Eh
Sum of electronic and zero-point Energies -1060.998858 Eh
Sum of electronic and thermal Energies -1060.974716 Eh
Sum of electronic and thermal Enthalpies -1060.973771 Eh
Sum of electronic and thermal Free Energies -1061.053659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1687 -4.7083 1.6912 8.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9579 -120.1037 -136.7111 22.4035 -4.0095 4.4380

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