GENERAL INFO

Title: 000192285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 11 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: -2990.75834325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5060 -1.6845 3.1991 5.7772

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.8887 -235.9703 -247.8459 21.6080 6.8042 -3.5005

JOB |

Energies

Energy Value Units
SCF Done: -2990.75827674 Eh
Zero-point correction 0.314444 Eh
Thermal correction to Energy 0.352251 Eh
Thermal correction to Enthalpy 0.353196 Eh
Thermal correction to Gibbs Free Energy 0.241930 Eh
Sum of electronic and zero-point Energies -2990.443833 Eh
Sum of electronic and thermal Energies -2990.406025 Eh
Sum of electronic and thermal Enthalpies -2990.405081 Eh
Sum of electronic and thermal Free Energies -2990.516347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7505 0.2818 0.4583 5.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.6529 -246.0795 -248.9875 0.5669 -22.6722 8.5352

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