GENERAL INFO

Title: 000170776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 N 6 O 4
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: -1137.81922087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6829 -4.9605 -1.9067 5.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1310 -138.9827 -134.6789 6.8219 9.4345 14.8723

JOB |

Energies

Energy Value Units
SCF Done: -1137.81914428 Eh
Zero-point correction 0.389071 Eh
Thermal correction to Energy 0.413707 Eh
Thermal correction to Enthalpy 0.414652 Eh
Thermal correction to Gibbs Free Energy 0.333265 Eh
Sum of electronic and zero-point Energies -1137.430073 Eh
Sum of electronic and thermal Energies -1137.405437 Eh
Sum of electronic and thermal Enthalpies -1137.404493 Eh
Sum of electronic and thermal Free Energies -1137.485879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1123 -3.2863 -0.9938 5.3571

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7972 -132.4247 -139.1601 -8.1827 17.6976 5.0701

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