GENERAL INFO

Title: 000131430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 N 6 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: -1404.68929949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7823 2.6750 2.2665 4.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1614 -151.8554 -159.5644 -15.4454 2.8136 0.4913

JOB |

Energies

Energy Value Units
SCF Done: -1404.68927167 Eh
Zero-point correction 0.457137 Eh
Thermal correction to Energy 0.487334 Eh
Thermal correction to Enthalpy 0.488278 Eh
Thermal correction to Gibbs Free Energy 0.390351 Eh
Sum of electronic and zero-point Energies -1404.232134 Eh
Sum of electronic and thermal Energies -1404.201938 Eh
Sum of electronic and thermal Enthalpies -1404.200993 Eh
Sum of electronic and thermal Free Energies -1404.298921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6231 -1.6424 2.0540 4.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5704 -151.6626 -157.4537 16.0375 4.6242 4.5586

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