GENERAL INFO

Title: 000191814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 5 O 12 P 2
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: -2363.60294316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2738 -5.2592 3.7709 7.2524

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3808 -213.2683 -195.0232 8.3004 4.7736 -3.6654

JOB |

Energies

Energy Value Units
SCF Done: -2363.60296125 Eh
Zero-point correction 0.356976 Eh
Thermal correction to Energy 0.389946 Eh
Thermal correction to Enthalpy 0.390891 Eh
Thermal correction to Gibbs Free Energy 0.287825 Eh
Sum of electronic and zero-point Energies -2363.245985 Eh
Sum of electronic and thermal Energies -2363.213015 Eh
Sum of electronic and thermal Enthalpies -2363.212071 Eh
Sum of electronic and thermal Free Energies -2363.315136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3736 -0.8276 -6.8035 7.2530

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5158 -202.8877 -208.2525 -1.7308 0.2962 8.9097

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