GENERAL INFO

Title: 000126357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 4 O 13 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: -2532.56579239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4797 4.5634 -4.6538 9.1907

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.9532 -174.4908 -194.2480 0.9330 -5.4269 0.8000

JOB |

Energies

Energy Value Units
SCF Done: -2532.56580560 Eh
Zero-point correction 0.282026 Eh
Thermal correction to Energy 0.311119 Eh
Thermal correction to Enthalpy 0.312063 Eh
Thermal correction to Gibbs Free Energy 0.220518 Eh
Sum of electronic and zero-point Energies -2532.283779 Eh
Sum of electronic and thermal Energies -2532.254687 Eh
Sum of electronic and thermal Enthalpies -2532.253743 Eh
Sum of electronic and thermal Free Energies -2532.345288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6359 4.2686 -4.7140 9.1912

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8384 -174.2459 -194.4473 -4.1327 -3.5155 0.5227

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