GENERAL INFO

Title: 000128882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 5 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: -2663.94617950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3601 2.9157 0.0692 6.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.1580 -167.8407 -214.2550 0.4144 -18.4494 -13.0443

JOB |

Energies

Energy Value Units
SCF Done: -2663.94613918 Eh
Zero-point correction 0.310649 Eh
Thermal correction to Energy 0.343124 Eh
Thermal correction to Enthalpy 0.344068 Eh
Thermal correction to Gibbs Free Energy 0.246398 Eh
Sum of electronic and zero-point Energies -2663.635490 Eh
Sum of electronic and thermal Energies -2663.603015 Eh
Sum of electronic and thermal Enthalpies -2663.602071 Eh
Sum of electronic and thermal Free Energies -2663.699741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1805 4.4697 -1.4576 6.9958

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8653 -194.4395 -228.6095 -17.0529 16.3820 4.3819

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