GENERAL INFO

Title: 000274230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24N4O10P2
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: -2123.33453610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8590 -5.8192 7.3320 16.7240

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7967 -188.3047 -200.8614 9.4974 24.3792 -14.7043

JOB |

Energies

Energy Value Units
SCF Done: -2123.33442149 Eh
Zero-point correction 0.393843 Eh
Thermal correction to Energy 0.423479 Eh
Thermal correction to Enthalpy 0.424423 Eh
Thermal correction to Gibbs Free Energy 0.331501 Eh
Sum of electronic and zero-point Energies -2122.940578 Eh
Sum of electronic and thermal Energies -2122.910942 Eh
Sum of electronic and thermal Enthalpies -2122.909998 Eh
Sum of electronic and thermal Free Energies -2123.002920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8769 10.6090 1.1621 16.7247

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1450 -177.8310 -186.2717 -0.1963 -29.3709 1.6200

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