GENERAL INFO

Title: 000127778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2663.91924825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1876 9.4021 -1.8397 16.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.8430 -212.2616 -214.0718 -20.0670 -7.8330 0.8383

JOB |

Energies

Energy Value Units
SCF Done: -2663.91923528 Eh
Zero-point correction 0.309342 Eh
Thermal correction to Energy 0.341002 Eh
Thermal correction to Enthalpy 0.341947 Eh
Thermal correction to Gibbs Free Energy 0.244132 Eh
Sum of electronic and zero-point Energies -2663.609893 Eh
Sum of electronic and thermal Energies -2663.578233 Eh
Sum of electronic and thermal Enthalpies -2663.577289 Eh
Sum of electronic and thermal Free Energies -2663.675103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0496 -4.2437 4.6051 16.3005

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.6450 -208.3939 -213.1392 -0.1960 15.4583 -6.8627

Report data Creative Commons License
This HTML file Creative Commons License