GENERAL INFO

Title: 000168585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -2588.82776997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8414 -7.8871 -4.7303 14.9934

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.2460 -175.3025 -207.3863 -13.8719 0.3665 -1.8639

JOB |

Energies

Energy Value Units
SCF Done: -2588.82779450 Eh
Zero-point correction 0.308280 Eh
Thermal correction to Energy 0.338756 Eh
Thermal correction to Enthalpy 0.339700 Eh
Thermal correction to Gibbs Free Energy 0.248333 Eh
Sum of electronic and zero-point Energies -2588.519514 Eh
Sum of electronic and thermal Energies -2588.489039 Eh
Sum of electronic and thermal Enthalpies -2588.488094 Eh
Sum of electronic and thermal Free Energies -2588.579461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0698 -6.1304 -4.0539 14.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.8168 -173.8552 -206.2890 -2.3463 3.7338 -4.1033

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