GENERAL INFO

Title: 000257851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21N5O2
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: -930.907647998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9661 -1.2934 -0.7945 5.1929

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8424 -119.4712 -119.8166 -2.9736 -2.5364 1.2809

JOB |

Energies

Energy Value Units
SCF Done: -930.907592959 Eh
Zero-point correction 0.336704 Eh
Thermal correction to Energy 0.359081 Eh
Thermal correction to Enthalpy 0.360025 Eh
Thermal correction to Gibbs Free Energy 0.280517 Eh
Sum of electronic and zero-point Energies -930.570889 Eh
Sum of electronic and thermal Energies -930.548512 Eh
Sum of electronic and thermal Enthalpies -930.547568 Eh
Sum of electronic and thermal Free Energies -930.627076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9500 -1.5416 0.2977 5.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6543 -118.0770 -120.6086 2.2543 -2.3302 -0.7801

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