GENERAL INFO

Title: 000001151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 2 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: -2575.67055108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0094 4.0295 4.8383 7.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.1783 -215.8865 -181.6323 12.7611 10.9575 17.0402

JOB |

Energies

Energy Value Units
SCF Done: -2575.67061707 Eh
Zero-point correction 0.308248 Eh
Thermal correction to Energy 0.340269 Eh
Thermal correction to Enthalpy 0.341214 Eh
Thermal correction to Gibbs Free Energy 0.242656 Eh
Sum of electronic and zero-point Energies -2575.362369 Eh
Sum of electronic and thermal Energies -2575.330348 Eh
Sum of electronic and thermal Enthalpies -2575.329404 Eh
Sum of electronic and thermal Free Energies -2575.427961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5009 5.0136 4.2795 7.4637

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.5676 -207.2869 -187.0622 15.0371 7.9094 23.5722

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