GENERAL INFO

Title: 000147071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 5 O 11 P 2
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: -2212.35331732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1366 -5.4870 10.6701 13.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8608 -208.5903 -170.4839 14.3428 -19.2159 -10.4864

JOB |

Energies

Energy Value Units
SCF Done: -2212.35311249 Eh
Zero-point correction 0.343418 Eh
Thermal correction to Energy 0.372692 Eh
Thermal correction to Enthalpy 0.373636 Eh
Thermal correction to Gibbs Free Energy 0.285531 Eh
Sum of electronic and zero-point Energies -2212.009695 Eh
Sum of electronic and thermal Energies -2211.980421 Eh
Sum of electronic and thermal Enthalpies -2211.979477 Eh
Sum of electronic and thermal Free Energies -2212.067581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6100 5.8573 -1.2430 13.9594

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9164 -204.9723 -181.2114 0.4913 33.5051 -1.4545

Report data Creative Commons License
This HTML file Creative Commons License