GENERAL INFO

Title: 000039766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 1 I 1 O 2 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: -1250.23502366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5534 -2.5984 0.1367 6.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0276 -87.3339 -99.6477 -0.0542 0.3295 0.5219

JOB |

Energies

Energy Value Units
SCF Done: -1250.23493583 Eh
Zero-point correction 0.085989 Eh
Thermal correction to Energy 0.097512 Eh
Thermal correction to Enthalpy 0.098456 Eh
Thermal correction to Gibbs Free Energy 0.045068 Eh
Sum of electronic and zero-point Energies -1250.148947 Eh
Sum of electronic and thermal Energies -1250.137424 Eh
Sum of electronic and thermal Enthalpies -1250.136479 Eh
Sum of electronic and thermal Free Energies -1250.189868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6956 3.9008 0.5904 6.1330

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8949 -84.9193 -99.5437 4.7465 1.2956 1.4187

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