GENERAL INFO

Title: 000085361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 6 O 3
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: -1138.70315602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0059 0.0022 0.0003 0.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8723 -149.9600 -141.5105 0.1080 -0.2134 -0.0431

JOB |

Energies

Energy Value Units
SCF Done: -1138.70301890 Eh
Zero-point correction 0.400048 Eh
Thermal correction to Energy 0.421759 Eh
Thermal correction to Enthalpy 0.422703 Eh
Thermal correction to Gibbs Free Energy 0.346753 Eh
Sum of electronic and zero-point Energies -1138.302971 Eh
Sum of electronic and thermal Energies -1138.281260 Eh
Sum of electronic and thermal Enthalpies -1138.280316 Eh
Sum of electronic and thermal Free Energies -1138.356266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 0.0024 -0.0004 0.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0312 -149.8084 -141.5074 -0.0289 -0.0927 -0.0918

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