GENERAL INFO

Title: 000127894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 5 O 2
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: -930.947041195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6122 -1.4411 -0.0264 2.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6339 -117.3054 -121.0778 9.2068 20.5848 -5.0811

JOB |

Energies

Energy Value Units
SCF Done: -930.947138757 Eh
Zero-point correction 0.343043 Eh
Thermal correction to Energy 0.361523 Eh
Thermal correction to Enthalpy 0.362467 Eh
Thermal correction to Gibbs Free Energy 0.293989 Eh
Sum of electronic and zero-point Energies -930.604095 Eh
Sum of electronic and thermal Energies -930.585616 Eh
Sum of electronic and thermal Enthalpies -930.584672 Eh
Sum of electronic and thermal Free Energies -930.653150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6068 1.4464 0.0445 2.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7375 -117.4973 -121.4314 9.8931 -20.4056 5.2522

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