GENERAL INFO

Title: 000167974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 5 O 15 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: -2814.31106874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4848 4.4448 0.7905 7.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.4341 -248.7765 -211.5509 -23.7856 2.6416 -13.4732

JOB |

Energies

Energy Value Units
SCF Done: -2814.31097973 Eh
Zero-point correction 0.319397 Eh
Thermal correction to Energy 0.353032 Eh
Thermal correction to Enthalpy 0.353977 Eh
Thermal correction to Gibbs Free Energy 0.254005 Eh
Sum of electronic and zero-point Energies -2813.991583 Eh
Sum of electronic and thermal Energies -2813.957947 Eh
Sum of electronic and thermal Enthalpies -2813.957003 Eh
Sum of electronic and thermal Free Energies -2814.056975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8706 1.7616 -0.4013 7.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.0522 -231.7167 -208.8171 -23.7543 6.6813 -7.0258

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