GENERAL INFO

Title: 000272369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30N4O6
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: -1296.51238121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8920 -0.5921 0.4579 3.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7011 -155.4055 -158.3220 -3.8785 -24.4425 9.4662

JOB |

Energies

Energy Value Units
SCF Done: -1296.51223278 Eh
Zero-point correction 0.466221 Eh
Thermal correction to Energy 0.497147 Eh
Thermal correction to Enthalpy 0.498091 Eh
Thermal correction to Gibbs Free Energy 0.400155 Eh
Sum of electronic and zero-point Energies -1296.046012 Eh
Sum of electronic and thermal Energies -1296.015086 Eh
Sum of electronic and thermal Enthalpies -1296.014142 Eh
Sum of electronic and thermal Free Energies -1296.112077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9189 -0.0764 0.5894 3.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5850 -146.2035 -167.1418 -15.4080 -18.5663 2.8350

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