GENERAL INFO

Title: 000007399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4452
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: -1250.23575261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7457 0.0066 -0.3330 5.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0117 -87.9456 -99.7436 -0.0159 0.4204 -0.0605

JOB |

Energies

Energy Value Units
SCF Done: -1250.23576669 Eh
Zero-point correction 0.086047 Eh
Thermal correction to Energy 0.097561 Eh
Thermal correction to Enthalpy 0.098505 Eh
Thermal correction to Gibbs Free Energy 0.045136 Eh
Sum of electronic and zero-point Energies -1250.149720 Eh
Sum of electronic and thermal Energies -1250.138206 Eh
Sum of electronic and thermal Enthalpies -1250.137262 Eh
Sum of electronic and thermal Free Energies -1250.190631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7540 0.0057 -0.1302 5.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2449 -87.9570 -99.6514 0.0260 -0.7680 0.3721

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