GENERAL INFO

Title: 000201844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 4 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: -1292.89537608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 3.8218 0.0117 3.8218

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1996 -184.0793 -142.1609 -0.0071 -4.0436 -0.1032

JOB |

Energies

Energy Value Units
SCF Done: -1292.89512911 Eh
Zero-point correction 0.400190 Eh
Thermal correction to Energy 0.424391 Eh
Thermal correction to Enthalpy 0.425335 Eh
Thermal correction to Gibbs Free Energy 0.345374 Eh
Sum of electronic and zero-point Energies -1292.494939 Eh
Sum of electronic and thermal Energies -1292.470738 Eh
Sum of electronic and thermal Enthalpies -1292.469794 Eh
Sum of electronic and thermal Free Energies -1292.549755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0039 -3.8218 -0.0005 3.8218

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3219 -182.4441 -143.0366 0.0277 3.3535 0.0231

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