GENERAL INFO

Title: 000127927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 4 O 13 P 3
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: -2647.91543846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5334 -5.8891 3.6580 12.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.6177 -195.4418 -183.7102 -15.8119 15.6431 -11.4049

JOB |

Energies

Energy Value Units
SCF Done: -2647.91537058 Eh
Zero-point correction 0.322106 Eh
Thermal correction to Energy 0.354705 Eh
Thermal correction to Enthalpy 0.355649 Eh
Thermal correction to Gibbs Free Energy 0.256597 Eh
Sum of electronic and zero-point Energies -2647.593265 Eh
Sum of electronic and thermal Energies -2647.560665 Eh
Sum of electronic and thermal Enthalpies -2647.559721 Eh
Sum of electronic and thermal Free Energies -2647.658773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8641 6.4041 -0.0026 12.6111

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.3029 -174.9192 -203.9043 21.9281 -9.5777 -0.4524

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