GENERAL INFO

Title: 000195655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 I 1 O 10 S 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: -1899.98370612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8837 -0.8949 -0.2364 1.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6792 -228.7462 -199.5774 22.0106 -22.0804 -8.1385

JOB |

Energies

Energy Value Units
SCF Done: -1899.98357735 Eh
Zero-point correction 0.450063 Eh
Thermal correction to Energy 0.482732 Eh
Thermal correction to Enthalpy 0.483676 Eh
Thermal correction to Gibbs Free Energy 0.380223 Eh
Sum of electronic and zero-point Energies -1899.533514 Eh
Sum of electronic and thermal Energies -1899.500845 Eh
Sum of electronic and thermal Enthalpies -1899.499901 Eh
Sum of electronic and thermal Free Energies -1899.603355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8065 0.8974 -0.4303 1.2810

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9685 -217.1853 -204.7107 31.7131 15.7879 15.5437

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