GENERAL INFO

Title: 000165805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 4 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: -2647.92689395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8616 1.4301 -0.6599 9.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6105 -205.3524 -203.6877 -13.3418 1.7352 -12.7048

JOB |

Energies

Energy Value Units
SCF Done: -2647.92687308 Eh
Zero-point correction 0.321254 Eh
Thermal correction to Energy 0.354060 Eh
Thermal correction to Enthalpy 0.355004 Eh
Thermal correction to Gibbs Free Energy 0.253700 Eh
Sum of electronic and zero-point Energies -2647.605620 Eh
Sum of electronic and thermal Energies -2647.572814 Eh
Sum of electronic and thermal Enthalpies -2647.571869 Eh
Sum of electronic and thermal Free Energies -2647.673173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7164 2.1406 -0.6869 9.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3783 -201.0186 -205.5712 -17.4575 0.4969 -12.9361

Report data Creative Commons License
This HTML file Creative Commons License