GENERAL INFO

Title: 000078158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 10 I 4 O 5 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: -1548.24528645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2889 1.8984 7.2222 7.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.9697 -207.8268 -235.2744 -1.7859 5.8008 -20.1280

JOB |

Energies

Energy Value Units
SCF Done: -1548.24542554 Eh
Zero-point correction 0.238769 Eh
Thermal correction to Energy 0.267438 Eh
Thermal correction to Enthalpy 0.268382 Eh
Thermal correction to Gibbs Free Energy 0.171945 Eh
Sum of electronic and zero-point Energies -1548.006656 Eh
Sum of electronic and thermal Energies -1547.977988 Eh
Sum of electronic and thermal Enthalpies -1547.977043 Eh
Sum of electronic and thermal Free Energies -1548.073480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1274 -2.7343 6.8637 7.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.9684 -218.1501 -227.3435 -0.3518 -5.7699 28.2798

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