GENERAL INFO

Title: 000147566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 3 O 14 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: -2592.88702312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3857 -1.9961 -9.5517 9.8560

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9635 -166.7117 -204.7294 -9.7538 -20.9791 8.7284

JOB |

Energies

Energy Value Units
SCF Done: -2592.88713723 Eh
Zero-point correction 0.320197 Eh
Thermal correction to Energy 0.351673 Eh
Thermal correction to Enthalpy 0.352617 Eh
Thermal correction to Gibbs Free Energy 0.258328 Eh
Sum of electronic and zero-point Energies -2592.566940 Eh
Sum of electronic and thermal Energies -2592.535464 Eh
Sum of electronic and thermal Enthalpies -2592.534520 Eh
Sum of electronic and thermal Free Energies -2592.628809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4666 8.1026 1.2754 9.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9444 -217.4417 -177.9107 16.8351 -11.4868 -4.9881

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