GENERAL INFO

Title: 000128881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 4 O 4
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: -1142.55883889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2904 -2.3884 -3.2077 6.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5020 -134.1572 -148.3626 -14.6693 7.3443 2.4389

JOB |

Energies

Energy Value Units
SCF Done: -1142.55868280 Eh
Zero-point correction 0.391089 Eh
Thermal correction to Energy 0.417511 Eh
Thermal correction to Enthalpy 0.418455 Eh
Thermal correction to Gibbs Free Energy 0.328498 Eh
Sum of electronic and zero-point Energies -1142.167594 Eh
Sum of electronic and thermal Energies -1142.141172 Eh
Sum of electronic and thermal Enthalpies -1142.140228 Eh
Sum of electronic and thermal Free Energies -1142.230185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3059 -3.0262 2.5843 6.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0396 -133.0368 -148.3609 13.5008 11.6837 0.7854

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