GENERAL INFO

Title: 000119119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 3 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: -2441.38126682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5600 -4.8032 -0.0872 5.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9719 -162.5301 -185.7705 14.5245 9.5284 2.7435

JOB |

Energies

Energy Value Units
SCF Done: -2441.38103034 Eh
Zero-point correction 0.289775 Eh
Thermal correction to Energy 0.318402 Eh
Thermal correction to Enthalpy 0.319346 Eh
Thermal correction to Gibbs Free Energy 0.230498 Eh
Sum of electronic and zero-point Energies -2441.091255 Eh
Sum of electronic and thermal Energies -2441.062629 Eh
Sum of electronic and thermal Enthalpies -2441.061685 Eh
Sum of electronic and thermal Free Energies -2441.150532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1696 -4.5612 -0.0463 5.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8371 -202.4451 -184.4415 -28.2812 7.6766 2.3896

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