GENERAL INFO

Title: 000065562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 5 O 12 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: -2588.81548673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9141 -2.7940 0.1584 6.5428

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6963 -188.6664 -188.7883 -1.6052 -10.1352 10.0570

JOB |

Energies

Energy Value Units
SCF Done: -2588.81563910 Eh
Zero-point correction 0.306450 Eh
Thermal correction to Energy 0.336928 Eh
Thermal correction to Enthalpy 0.337872 Eh
Thermal correction to Gibbs Free Energy 0.245850 Eh
Sum of electronic and zero-point Energies -2588.509189 Eh
Sum of electronic and thermal Energies -2588.478711 Eh
Sum of electronic and thermal Enthalpies -2588.477767 Eh
Sum of electronic and thermal Free Energies -2588.569789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0020 3.1720 2.7797 6.5428

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3682 -178.4210 -200.2745 -7.5659 4.7334 -5.2660

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