GENERAL INFO

Title: 000215641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N5OP
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: -1196.29713685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0266 2.2289 -0.5245 3.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6877 -123.1001 -122.2591 -6.1398 1.9113 -4.2011

JOB |

Energies

Energy Value Units
SCF Done: -1196.29709422 Eh
Zero-point correction 0.324131 Eh
Thermal correction to Energy 0.344500 Eh
Thermal correction to Enthalpy 0.345444 Eh
Thermal correction to Gibbs Free Energy 0.272553 Eh
Sum of electronic and zero-point Energies -1195.972963 Eh
Sum of electronic and thermal Energies -1195.952594 Eh
Sum of electronic and thermal Enthalpies -1195.951650 Eh
Sum of electronic and thermal Free Energies -1196.024541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0842 -2.2216 0.2774 3.0588

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4876 -122.3651 -122.9700 6.8909 -1.4464 -4.4061

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