GENERAL INFO

Title: 000001460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 5 O 11 P 3
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: -2513.69346137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3668 -1.9176 -1.3782 10.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3184 -218.4823 -176.3502 1.2035 15.8221 23.2192

JOB |

Energies

Energy Value Units
SCF Done: -2513.69330903 Eh
Zero-point correction 0.303972 Eh
Thermal correction to Energy 0.333945 Eh
Thermal correction to Enthalpy 0.334889 Eh
Thermal correction to Gibbs Free Energy 0.241363 Eh
Sum of electronic and zero-point Energies -2513.389337 Eh
Sum of electronic and thermal Energies -2513.359364 Eh
Sum of electronic and thermal Enthalpies -2513.358420 Eh
Sum of electronic and thermal Free Energies -2513.451946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5317 -4.2441 2.0461 10.6326

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6944 -213.7219 -183.2108 5.8553 20.1559 -22.3082

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