GENERAL INFO

Title: 000104968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 5 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: -1157.38785395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0601 1.6098 1.2441 4.5414

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8073 -144.5655 -146.4101 6.7744 7.6850 1.8108

JOB |

Energies

Energy Value Units
SCF Done: -1157.38786402 Eh
Zero-point correction 0.363080 Eh
Thermal correction to Energy 0.384886 Eh
Thermal correction to Enthalpy 0.385830 Eh
Thermal correction to Gibbs Free Energy 0.309517 Eh
Sum of electronic and zero-point Energies -1157.024784 Eh
Sum of electronic and thermal Energies -1157.002978 Eh
Sum of electronic and thermal Enthalpies -1157.002034 Eh
Sum of electronic and thermal Free Energies -1157.078347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0377 -1.9927 -0.5957 4.5419

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0779 -144.4854 -146.6695 -8.2046 -6.3133 1.2586

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