GENERAL INFO

Title: 000174619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 5 O 12 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: -2628.07842230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.7780 7.8931 -1.8153 18.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9651 -213.6081 -213.7286 12.1350 -26.7825 -2.8252

JOB |

Energies

Energy Value Units
SCF Done: -2628.07854081 Eh
Zero-point correction 0.335349 Eh
Thermal correction to Energy 0.367245 Eh
Thermal correction to Enthalpy 0.368189 Eh
Thermal correction to Gibbs Free Energy 0.270283 Eh
Sum of electronic and zero-point Energies -2627.743192 Eh
Sum of electronic and thermal Energies -2627.711296 Eh
Sum of electronic and thermal Enthalpies -2627.710352 Eh
Sum of electronic and thermal Free Energies -2627.808258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.8104 -2.7846 4.6966 18.6285

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9082 -217.2838 -206.4872 6.7876 23.8361 -6.0414

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