GENERAL INFO

Title: 000065374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 5 O 7 P 1
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: -1529.48998869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6383 2.1584 -3.4040 6.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8841 -147.1894 -137.8772 17.9589 -8.1866 -5.6086

JOB |

Energies

Energy Value Units
SCF Done: -1529.48996715 Eh
Zero-point correction 0.261974 Eh
Thermal correction to Energy 0.284953 Eh
Thermal correction to Enthalpy 0.285897 Eh
Thermal correction to Gibbs Free Energy 0.207477 Eh
Sum of electronic and zero-point Energies -1529.227993 Eh
Sum of electronic and thermal Energies -1529.205014 Eh
Sum of electronic and thermal Enthalpies -1529.204070 Eh
Sum of electronic and thermal Free Energies -1529.282490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1809 4.3658 3.3895 6.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5132 -138.7055 -139.1923 -5.2605 -3.0967 6.8737

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