GENERAL INFO

Title: 000124754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -2630.84374908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1979 0.0073 1.8284 4.5788

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6777 -214.1574 -202.1944 -33.5284 13.6897 6.8089

JOB |

Energies

Energy Value Units
SCF Done: -2630.84374789 Eh
Zero-point correction 0.323117 Eh
Thermal correction to Energy 0.356301 Eh
Thermal correction to Enthalpy 0.357246 Eh
Thermal correction to Gibbs Free Energy 0.257625 Eh
Sum of electronic and zero-point Energies -2630.520631 Eh
Sum of electronic and thermal Energies -2630.487447 Eh
Sum of electronic and thermal Enthalpies -2630.486502 Eh
Sum of electronic and thermal Free Energies -2630.586123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1993 -0.0040 -1.8235 4.5781

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7017 -213.3031 -201.6590 36.0805 12.5805 -6.2717

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