GENERAL INFO

Title: 000146213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 2 O 6 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: -1098.28794414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5523 1.0744 1.7845 3.2944

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7447 -90.7383 -94.7728 -3.9965 13.9686 4.6748

JOB |

Energies

Energy Value Units
SCF Done: -1098.28803818 Eh
Zero-point correction 0.181306 Eh
Thermal correction to Energy 0.197913 Eh
Thermal correction to Enthalpy 0.198857 Eh
Thermal correction to Gibbs Free Energy 0.136385 Eh
Sum of electronic and zero-point Energies -1098.106732 Eh
Sum of electronic and thermal Energies -1098.090125 Eh
Sum of electronic and thermal Enthalpies -1098.089181 Eh
Sum of electronic and thermal Free Energies -1098.151653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9183 1.4701 0.4274 3.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5504 -85.0883 -98.5919 6.4853 12.2259 -1.2935

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