GENERAL INFO

Title: 000191781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24N4O5
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: -1141.58078989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4959 5.9627 2.1883 7.2501

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6820 -141.4304 -135.0319 22.2807 -8.0474 3.5918

JOB |

Energies

Energy Value Units
SCF Done: -1141.58077063 Eh
Zero-point correction 0.386776 Eh
Thermal correction to Energy 0.410135 Eh
Thermal correction to Enthalpy 0.411080 Eh
Thermal correction to Gibbs Free Energy 0.331736 Eh
Sum of electronic and zero-point Energies -1141.193995 Eh
Sum of electronic and thermal Energies -1141.170635 Eh
Sum of electronic and thermal Enthalpies -1141.169691 Eh
Sum of electronic and thermal Free Energies -1141.249035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3118 -6.4426 0.3058 7.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8591 -139.0793 -137.4183 -15.4176 15.0142 3.9300

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