GENERAL INFO

Title: 000000766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 5 O 17 P 4
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: -3306.31955569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4522 8.2361 1.3186 9.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.0856 -268.7218 -216.4858 -37.1901 28.6974 8.1027

JOB |

Energies

Energy Value Units
SCF Done: -3306.31957143 Eh
Zero-point correction 0.337857 Eh
Thermal correction to Energy 0.374956 Eh
Thermal correction to Enthalpy 0.375900 Eh
Thermal correction to Gibbs Free Energy 0.269355 Eh
Sum of electronic and zero-point Energies -3305.981714 Eh
Sum of electronic and thermal Energies -3305.944616 Eh
Sum of electronic and thermal Enthalpies -3305.943672 Eh
Sum of electronic and thermal Free Energies -3306.050216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4461 8.3550 -4.1821 9.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.4553 -249.2194 -230.1864 39.2232 34.2372 2.1992

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