GENERAL INFO

Title: 000100084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 4 O 6
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: -1216.84085039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3723 3.2358 -1.7897 3.7165

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0308 -142.6950 -146.7302 2.6943 -16.5718 6.9777

JOB |

Energies

Energy Value Units
SCF Done: -1216.84089539 Eh
Zero-point correction 0.387442 Eh
Thermal correction to Energy 0.415442 Eh
Thermal correction to Enthalpy 0.416386 Eh
Thermal correction to Gibbs Free Energy 0.323862 Eh
Sum of electronic and zero-point Energies -1216.453453 Eh
Sum of electronic and thermal Energies -1216.425454 Eh
Sum of electronic and thermal Enthalpies -1216.424509 Eh
Sum of electronic and thermal Free Energies -1216.517034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8052 -3.5948 -0.4872 3.7159

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5361 -147.6338 -138.6205 -8.0945 11.7754 2.0271

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