GENERAL INFO

Title: 000015993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11338
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: -2588.81337532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6408 -1.2856 3.3326 8.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.5119 -201.8342 -195.3495 -0.8611 5.8026 -2.7815

JOB |

Energies

Energy Value Units
SCF Done: -2588.81326161 Eh
Zero-point correction 0.306894 Eh
Thermal correction to Energy 0.337723 Eh
Thermal correction to Enthalpy 0.338667 Eh
Thermal correction to Gibbs Free Energy 0.244298 Eh
Sum of electronic and zero-point Energies -2588.506367 Eh
Sum of electronic and thermal Energies -2588.475539 Eh
Sum of electronic and thermal Enthalpies -2588.474595 Eh
Sum of electronic and thermal Free Energies -2588.568964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8918 6.3036 -2.7355 8.4350

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0490 -200.0181 -203.0055 5.9034 -3.1667 -0.5104

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