GENERAL INFO

Title: 000173203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 4 O 5
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: -1141.68006553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2909 5.1251 1.5556 5.8254

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8842 -152.3765 -141.5633 -5.8359 6.0551 -14.0919

JOB |

Energies

Energy Value Units
SCF Done: -1141.68009580 Eh
Zero-point correction 0.388313 Eh
Thermal correction to Energy 0.412810 Eh
Thermal correction to Enthalpy 0.413755 Eh
Thermal correction to Gibbs Free Energy 0.332197 Eh
Sum of electronic and zero-point Energies -1141.291782 Eh
Sum of electronic and thermal Energies -1141.267285 Eh
Sum of electronic and thermal Enthalpies -1141.266341 Eh
Sum of electronic and thermal Free Energies -1141.347899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7830 -5.6719 1.0723 5.8252

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5550 -149.7702 -138.7321 -7.5480 -2.3411 13.1736

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