GENERAL INFO

Title: 000121887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 4 O 15 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: -2758.96235319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5179 -4.2313 -4.7004 9.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.6073 -216.4699 -197.6728 13.7837 24.4021 -18.0171

JOB |

Energies

Energy Value Units
SCF Done: -2758.96227620 Eh
Zero-point correction 0.301917 Eh
Thermal correction to Energy 0.335295 Eh
Thermal correction to Enthalpy 0.336239 Eh
Thermal correction to Gibbs Free Energy 0.235158 Eh
Sum of electronic and zero-point Energies -2758.660359 Eh
Sum of electronic and thermal Energies -2758.626981 Eh
Sum of electronic and thermal Enthalpies -2758.626037 Eh
Sum of electronic and thermal Free Energies -2758.727118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3454 -4.9630 4.2330 9.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.0151 -221.5368 -194.5334 -25.1739 19.2034 19.3024

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