GENERAL INFO

Title: 000124767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 8 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: -2827.37960086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1569 -1.7729 -1.5551 9.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.9612 -253.2766 -199.7439 1.7876 -14.8728 -15.1557

JOB |

Energies

Energy Value Units
SCF Done: -2827.37962474 Eh
Zero-point correction 0.314817 Eh
Thermal correction to Energy 0.349127 Eh
Thermal correction to Enthalpy 0.350071 Eh
Thermal correction to Gibbs Free Energy 0.249006 Eh
Sum of electronic and zero-point Energies -2827.064808 Eh
Sum of electronic and thermal Energies -2827.030497 Eh
Sum of electronic and thermal Enthalpies -2827.029553 Eh
Sum of electronic and thermal Free Energies -2827.130619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8064 -1.3719 3.1633 9.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.8333 -247.9113 -203.8014 17.7882 15.2548 10.5687

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