GENERAL INFO

Title: 000191556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 I 1 N 3 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: -2602.50383774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2039 -1.2852 3.4326 5.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.6097 -196.8328 -219.2650 29.7323 -18.1128 -3.8094

JOB |

Energies

Energy Value Units
SCF Done: -2602.50371490 Eh
Zero-point correction 0.286907 Eh
Thermal correction to Energy 0.319953 Eh
Thermal correction to Enthalpy 0.320897 Eh
Thermal correction to Gibbs Free Energy 0.219648 Eh
Sum of electronic and zero-point Energies -2602.216808 Eh
Sum of electronic and thermal Energies -2602.183762 Eh
Sum of electronic and thermal Enthalpies -2602.182818 Eh
Sum of electronic and thermal Free Energies -2602.284066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1686 1.5887 1.3678 5.5775

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.1894 -187.9859 -211.9443 -1.9312 -8.0891 -11.6101

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