GENERAL INFO

Title: 000271183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N2O6P
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: -1328.86934353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5379 8.2949 -5.1002 10.7429

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3298 -119.6610 -132.5405 -4.3585 8.0103 9.0730

JOB |

Energies

Energy Value Units
SCF Done: -1328.86931928 Eh
Zero-point correction 0.261593 Eh
Thermal correction to Energy 0.281754 Eh
Thermal correction to Enthalpy 0.282698 Eh
Thermal correction to Gibbs Free Energy 0.211127 Eh
Sum of electronic and zero-point Energies -1328.607726 Eh
Sum of electronic and thermal Energies -1328.587565 Eh
Sum of electronic and thermal Enthalpies -1328.586621 Eh
Sum of electronic and thermal Free Energies -1328.658192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6556 6.2338 -6.6755 10.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4350 -117.0575 -133.8602 -0.6876 7.9794 3.9877

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