GENERAL INFO

Title: 000169295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 2 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: -1515.17139087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7703 -6.7323 -5.6385 10.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4292 -149.1141 -137.0651 15.2959 -20.3462 2.7104

JOB |

Energies

Energy Value Units
SCF Done: -1515.17136178 Eh
Zero-point correction 0.244973 Eh
Thermal correction to Energy 0.267450 Eh
Thermal correction to Enthalpy 0.268394 Eh
Thermal correction to Gibbs Free Energy 0.191348 Eh
Sum of electronic and zero-point Energies -1514.926388 Eh
Sum of electronic and thermal Energies -1514.903912 Eh
Sum of electronic and thermal Enthalpies -1514.902967 Eh
Sum of electronic and thermal Free Energies -1514.980014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5217 7.0055 5.5541 10.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3671 -148.4942 -137.5483 -16.4299 18.3920 3.4817

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