GENERAL INFO

Title: 000126436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 5 O 14 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: -2739.15424484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3601 -10.7907 -5.5048 14.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.7767 -179.5290 -218.9047 23.8922 7.3923 -0.4104

JOB |

Energies

Energy Value Units
SCF Done: -2739.15419974 Eh
Zero-point correction 0.315889 Eh
Thermal correction to Energy 0.348187 Eh
Thermal correction to Enthalpy 0.349131 Eh
Thermal correction to Gibbs Free Energy 0.252982 Eh
Sum of electronic and zero-point Energies -2738.838310 Eh
Sum of electronic and thermal Energies -2738.806013 Eh
Sum of electronic and thermal Enthalpies -2738.805068 Eh
Sum of electronic and thermal Free Energies -2738.901217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7301 -0.7525 -5.2488 14.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8597 -242.5053 -216.0611 18.8269 2.3472 -3.1210

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