GENERAL INFO

Title: 000000593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 3 O 14 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: -2591.68521676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.3339 2.4477 -0.9078 14.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4785 -212.2384 -183.8459 3.3639 -27.3529 34.4054

JOB |

Energies

Energy Value Units
SCF Done: -2591.68519371 Eh
Zero-point correction 0.298555 Eh
Thermal correction to Energy 0.329046 Eh
Thermal correction to Enthalpy 0.329990 Eh
Thermal correction to Gibbs Free Energy 0.237294 Eh
Sum of electronic and zero-point Energies -2591.386639 Eh
Sum of electronic and thermal Energies -2591.356148 Eh
Sum of electronic and thermal Enthalpies -2591.355203 Eh
Sum of electronic and thermal Free Energies -2591.447900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7734 -4.4034 -1.7892 14.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4512 -201.3342 -192.0328 5.9610 33.7044 -32.5154

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