GENERAL INFO

Title: 000041748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 2 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: -1738.04951451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7119 -0.9723 -0.3985 4.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5436 -84.3939 -97.5935 2.6332 0.1431 0.1081

JOB |

Energies

Energy Value Units
SCF Done: -1738.04948817 Eh
Zero-point correction 0.114134 Eh
Thermal correction to Energy 0.126903 Eh
Thermal correction to Enthalpy 0.127848 Eh
Thermal correction to Gibbs Free Energy 0.073870 Eh
Sum of electronic and zero-point Energies -1737.935355 Eh
Sum of electronic and thermal Energies -1737.922585 Eh
Sum of electronic and thermal Enthalpies -1737.921640 Eh
Sum of electronic and thermal Free Energies -1737.975618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7170 0.9987 -0.2403 4.8276

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2219 -84.7372 -97.3054 2.8795 0.8458 -1.9230

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