GENERAL INFO

Title: 000134079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 6 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: -1287.82415221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3787 -1.3589 0.4063 1.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1214 -141.3737 -151.7975 3.4447 -10.7750 8.9530

JOB |

Energies

Energy Value Units
SCF Done: -1287.82415970 Eh
Zero-point correction 0.379666 Eh
Thermal correction to Energy 0.405919 Eh
Thermal correction to Enthalpy 0.406863 Eh
Thermal correction to Gibbs Free Energy 0.320113 Eh
Sum of electronic and zero-point Energies -1287.444494 Eh
Sum of electronic and thermal Energies -1287.418241 Eh
Sum of electronic and thermal Enthalpies -1287.417297 Eh
Sum of electronic and thermal Free Energies -1287.504046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3143 1.4437 0.3178 1.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1915 -142.0739 -150.5892 3.5587 10.6503 -9.8683

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