GENERAL INFO

Title: 000123645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91279
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: -2827.33289290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3289 -0.1377 0.1358 8.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.6732 -204.7973 -207.4850 -0.8522 -10.1868 -4.8241

JOB |

Energies

Energy Value Units
SCF Done: -2827.33278723 Eh
Zero-point correction 0.311464 Eh
Thermal correction to Energy 0.347626 Eh
Thermal correction to Enthalpy 0.348570 Eh
Thermal correction to Gibbs Free Energy 0.242116 Eh
Sum of electronic and zero-point Energies -2827.021324 Eh
Sum of electronic and thermal Energies -2826.985161 Eh
Sum of electronic and thermal Enthalpies -2826.984217 Eh
Sum of electronic and thermal Free Energies -2827.090671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4332 3.7216 0.5485 8.3309

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.1550 -221.7748 -201.6003 -11.4085 -5.1874 -3.3247

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