GENERAL INFO

Title: 000123971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1290.02850776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0796 -3.2406 4.9510 14.3558

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2744 -158.7857 -166.9040 -20.9710 4.1230 9.3637

JOB |

Energies

Energy Value Units
SCF Done: -1290.02839272 Eh
Zero-point correction 0.411892 Eh
Thermal correction to Energy 0.438466 Eh
Thermal correction to Enthalpy 0.439410 Eh
Thermal correction to Gibbs Free Energy 0.350954 Eh
Sum of electronic and zero-point Energies -1289.616501 Eh
Sum of electronic and thermal Energies -1289.589927 Eh
Sum of electronic and thermal Enthalpies -1289.588983 Eh
Sum of electronic and thermal Free Energies -1289.677439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6174 -1.4508 6.6927 14.3560

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7655 -148.6174 -176.2837 -16.3920 -15.9862 -0.9789

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