GENERAL INFO

Title: 000124902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 5 O 10 P 2
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: -2250.15970954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0023 3.1433 5.5824 6.4844

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.4445 -175.3825 -199.4498 18.1017 4.3209 17.6923

JOB |

Energies

Energy Value Units
SCF Done: -2250.15972892 Eh
Zero-point correction 0.333004 Eh
Thermal correction to Energy 0.363629 Eh
Thermal correction to Enthalpy 0.364573 Eh
Thermal correction to Gibbs Free Energy 0.269600 Eh
Sum of electronic and zero-point Energies -2249.826725 Eh
Sum of electronic and thermal Energies -2249.796100 Eh
Sum of electronic and thermal Enthalpies -2249.795156 Eh
Sum of electronic and thermal Free Energies -2249.890129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1730 2.7269 5.7646 6.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6713 -178.9860 -197.0626 18.2837 3.3071 19.5017

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