GENERAL INFO

Title: 000172813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 4 O 8 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: -1592.31774291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8481 -5.9973 1.1305 6.3766

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3244 -126.9791 -164.5218 -9.9935 0.4824 7.6369

JOB |

Energies

Energy Value Units
SCF Done: -1592.31773513 Eh
Zero-point correction 0.347952 Eh
Thermal correction to Energy 0.375244 Eh
Thermal correction to Enthalpy 0.376188 Eh
Thermal correction to Gibbs Free Energy 0.287343 Eh
Sum of electronic and zero-point Energies -1591.969783 Eh
Sum of electronic and thermal Energies -1591.942491 Eh
Sum of electronic and thermal Enthalpies -1591.941547 Eh
Sum of electronic and thermal Free Energies -1592.030392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5783 -5.6762 -1.3426 6.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1663 -123.9923 -164.6935 5.7273 1.5551 -6.3036

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