GENERAL INFO

Title: 000093082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -2703.20629191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0383 -14.4104 -2.2585 18.2922

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1275 -249.8848 -204.8180 13.9818 10.5580 12.1357

JOB |

Energies

Energy Value Units
SCF Done: -2703.20639328 Eh
Zero-point correction 0.338292 Eh
Thermal correction to Energy 0.371660 Eh
Thermal correction to Enthalpy 0.372604 Eh
Thermal correction to Gibbs Free Energy 0.273862 Eh
Sum of electronic and zero-point Energies -2702.868102 Eh
Sum of electronic and thermal Energies -2702.834734 Eh
Sum of electronic and thermal Enthalpies -2702.833789 Eh
Sum of electronic and thermal Free Energies -2702.932531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.3908 -5.5811 0.9941 18.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4935 -251.4834 -208.7955 17.4932 8.7280 3.7068

Report data Creative Commons License
This HTML file Creative Commons License