GENERAL INFO

Title: 000130219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 4 O 9 P 1
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: -1896.87386905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8415 -1.2387 -2.7753 4.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6874 -192.6613 -190.9198 22.3799 -1.9267 -18.9249

JOB |

Energies

Energy Value Units
SCF Done: -1896.87374538 Eh
Zero-point correction 0.407612 Eh
Thermal correction to Energy 0.438459 Eh
Thermal correction to Enthalpy 0.439403 Eh
Thermal correction to Gibbs Free Energy 0.346818 Eh
Sum of electronic and zero-point Energies -1896.466133 Eh
Sum of electronic and thermal Energies -1896.435286 Eh
Sum of electronic and thermal Enthalpies -1896.434342 Eh
Sum of electronic and thermal Free Energies -1896.526927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0831 0.1751 2.7884 4.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7593 -177.5638 -198.8134 -23.7187 -6.3332 -15.0699

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