GENERAL INFO

Title: 000248224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150702
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: -931.023424799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3710 -0.1759 0.8898 5.4470

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8928 -123.2003 -119.0940 -0.8431 0.6238 4.0749

JOB |

Energies

Energy Value Units
SCF Done: -931.023469083 Eh
Zero-point correction 0.338699 Eh
Thermal correction to Energy 0.360349 Eh
Thermal correction to Enthalpy 0.361293 Eh
Thermal correction to Gibbs Free Energy 0.287354 Eh
Sum of electronic and zero-point Energies -930.684771 Eh
Sum of electronic and thermal Energies -930.663120 Eh
Sum of electronic and thermal Enthalpies -930.662176 Eh
Sum of electronic and thermal Free Energies -930.736115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3578 -0.6363 -0.7444 5.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3006 -124.8955 -117.3383 0.8874 0.5224 -2.5401

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