GENERAL INFO

Title: 000159726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 2 O 15 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: -2650.82851486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1895 -5.7374 0.9323 7.7922

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.7660 -190.5169 -217.8291 9.2634 26.8555 -1.8963

JOB |

Energies

Energy Value Units
SCF Done: -2650.82849115 Eh
Zero-point correction 0.312777 Eh
Thermal correction to Energy 0.344013 Eh
Thermal correction to Enthalpy 0.344957 Eh
Thermal correction to Gibbs Free Energy 0.250179 Eh
Sum of electronic and zero-point Energies -2650.515714 Eh
Sum of electronic and thermal Energies -2650.484478 Eh
Sum of electronic and thermal Enthalpies -2650.483534 Eh
Sum of electronic and thermal Free Energies -2650.578312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7173 7.3023 -0.1234 7.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.9401 -187.6169 -206.0780 -3.4272 -22.3084 -9.0091

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