GENERAL INFO

Title: 000124726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 8 O 7 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: -1692.92736445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9520 -3.1064 -2.2262 3.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8060 -151.2696 -162.9105 7.4526 -23.1829 -2.5129

JOB |

Energies

Energy Value Units
SCF Done: -1692.92732168 Eh
Zero-point correction 0.267509 Eh
Thermal correction to Energy 0.293076 Eh
Thermal correction to Enthalpy 0.294020 Eh
Thermal correction to Gibbs Free Energy 0.207763 Eh
Sum of electronic and zero-point Energies -1692.659813 Eh
Sum of electronic and thermal Energies -1692.634246 Eh
Sum of electronic and thermal Enthalpies -1692.633302 Eh
Sum of electronic and thermal Free Energies -1692.719558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7060 2.5230 -2.9420 3.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4846 -152.3292 -161.0379 13.5599 20.2081 -1.4849

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