GENERAL INFO

Title: 000192037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 3 O 19 P 5
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: -3650.94951625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1264 7.4532 -0.4069 8.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.5239 -293.7584 -241.8821 -17.6647 16.0505 -0.4160

JOB |

Energies

Energy Value Units
SCF Done: -3650.94951796 Eh
Zero-point correction 0.338657 Eh
Thermal correction to Energy 0.379636 Eh
Thermal correction to Enthalpy 0.380580 Eh
Thermal correction to Gibbs Free Energy 0.261248 Eh
Sum of electronic and zero-point Energies -3650.610861 Eh
Sum of electronic and thermal Energies -3650.569882 Eh
Sum of electronic and thermal Enthalpies -3650.568938 Eh
Sum of electronic and thermal Free Energies -3650.688270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3427 7.3454 -0.6158 8.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.9667 -299.7945 -243.8945 -15.5948 16.3374 2.9684

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