GENERAL INFO

Title: 000225227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N5O2
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: -929.860994048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5262 -0.3476 -0.6052 7.5585

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2587 -122.3061 -118.5505 3.5041 0.7414 0.7043

JOB |

Energies

Energy Value Units
SCF Done: -929.861006861 Eh
Zero-point correction 0.321258 Eh
Thermal correction to Energy 0.340226 Eh
Thermal correction to Enthalpy 0.341170 Eh
Thermal correction to Gibbs Free Energy 0.273817 Eh
Sum of electronic and zero-point Energies -929.539748 Eh
Sum of electronic and thermal Energies -929.520781 Eh
Sum of electronic and thermal Enthalpies -929.519837 Eh
Sum of electronic and thermal Free Energies -929.587190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5241 -0.4208 -0.5862 7.5586

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4534 -122.2207 -118.5823 3.3849 0.6931 0.8176

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