GENERAL INFO

Title: 000281618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24N4O7
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: -1291.91437995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4130 0.4164 -2.2060 2.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3289 -124.8686 -152.3734 6.1446 -16.4073 -5.8677

JOB |

Energies

Energy Value Units
SCF Done: -1291.91442724 Eh
Zero-point correction 0.393619 Eh
Thermal correction to Energy 0.421799 Eh
Thermal correction to Enthalpy 0.422743 Eh
Thermal correction to Gibbs Free Energy 0.329539 Eh
Sum of electronic and zero-point Energies -1291.520808 Eh
Sum of electronic and thermal Energies -1291.492629 Eh
Sum of electronic and thermal Enthalpies -1291.491684 Eh
Sum of electronic and thermal Free Energies -1291.584888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8811 -1.5079 1.9968 2.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9155 -121.2657 -152.2134 2.0217 14.4274 -1.4406

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