GENERAL INFO

Title: 000293432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H28N6O3
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: -1065.04250109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2821 3.3616 1.5650 4.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9271 -126.5268 -117.8858 -6.4816 -3.0856 1.9638

JOB |

Energies

Energy Value Units
SCF Done: -1065.04252021 Eh
Zero-point correction 0.425874 Eh
Thermal correction to Energy 0.453105 Eh
Thermal correction to Enthalpy 0.454050 Eh
Thermal correction to Gibbs Free Energy 0.364757 Eh
Sum of electronic and zero-point Energies -1064.616646 Eh
Sum of electronic and thermal Energies -1064.589415 Eh
Sum of electronic and thermal Enthalpies -1064.588471 Eh
Sum of electronic and thermal Free Energies -1064.677763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4253 3.0752 1.8254 4.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3819 -117.8747 -126.3230 7.9267 -1.6454 -1.3588

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