GENERAL INFO

Title: 000002251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 O 13 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: -3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2662.18657218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-28.9057 8.5333 -4.1106 30.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-395.0221 -345.4875 -262.1762 24.8787 -22.3217 5.7829

JOB |

Energies

Energy Value Units
SCF Done: -2662.18658371 Eh
Zero-point correction 0.275333 Eh
Thermal correction to Energy 0.304472 Eh
Thermal correction to Enthalpy 0.305416 Eh
Thermal correction to Gibbs Free Energy 0.215368 Eh
Sum of electronic and zero-point Energies -2661.911251 Eh
Sum of electronic and thermal Energies -2661.882112 Eh
Sum of electronic and thermal Enthalpies -2661.881168 Eh
Sum of electronic and thermal Free Energies -2661.971215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-24.5493 -3.4558 -0.3605 24.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-383.6508 -336.0747 -261.4108 -15.0163 8.6889 -11.1597

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