GENERAL INFO

Title: 000196843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1366.62855089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6589 -1.8354 -2.5303 8.2722

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1501 -161.4294 -142.3115 3.6985 -5.1834 4.5057

JOB |

Energies

Energy Value Units
SCF Done: -1366.62844447 Eh
Zero-point correction 0.448823 Eh
Thermal correction to Energy 0.480467 Eh
Thermal correction to Enthalpy 0.481411 Eh
Thermal correction to Gibbs Free Energy 0.378164 Eh
Sum of electronic and zero-point Energies -1366.179621 Eh
Sum of electronic and thermal Energies -1366.147977 Eh
Sum of electronic and thermal Enthalpies -1366.147033 Eh
Sum of electronic and thermal Free Energies -1366.250280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0408 1.0380 -1.6419 8.2721

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5562 -161.3892 -143.8577 4.9205 3.1251 -2.7322

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