GENERAL INFO

Title: 000017251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 I 1 N 3 O 7 P 1
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: -1392.92905107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0857 0.6325 -0.8775 1.0851

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2055 -145.7959 -139.9827 33.3506 11.7726 -15.1333

JOB |

Energies

Energy Value Units
SCF Done: -1392.92909028 Eh
Zero-point correction 0.237479 Eh
Thermal correction to Energy 0.260157 Eh
Thermal correction to Enthalpy 0.261101 Eh
Thermal correction to Gibbs Free Energy 0.180217 Eh
Sum of electronic and zero-point Energies -1392.691611 Eh
Sum of electronic and thermal Energies -1392.668933 Eh
Sum of electronic and thermal Enthalpies -1392.667989 Eh
Sum of electronic and thermal Free Energies -1392.748874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0897 0.6328 -0.8766 1.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0029 -161.0626 -140.1268 26.8330 7.1291 -18.0690

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