GENERAL INFO

Title: 000165230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104030
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: -2663.98365901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3715 0.9066 -4.1815 4.8920

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5126 -217.7537 -215.1386 -38.6239 -0.1716 7.0858

JOB |

Energies

Energy Value Units
SCF Done: -2663.98354763 Eh
Zero-point correction 0.308558 Eh
Thermal correction to Energy 0.339417 Eh
Thermal correction to Enthalpy 0.340361 Eh
Thermal correction to Gibbs Free Energy 0.246808 Eh
Sum of electronic and zero-point Energies -2663.674990 Eh
Sum of electronic and thermal Energies -2663.644131 Eh
Sum of electronic and thermal Enthalpies -2663.643187 Eh
Sum of electronic and thermal Free Energies -2663.736740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4326 3.2211 3.3914 4.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.8733 -188.6818 -210.2516 7.6773 3.8545 -13.2715

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