GENERAL INFO

Title: 000007329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -1929.66233871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.0001 -0.9430 0.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8662 -127.0316 -119.5489 6.2927 -0.0020 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -1929.66229531 Eh
Zero-point correction 0.166724 Eh
Thermal correction to Energy 0.182475 Eh
Thermal correction to Enthalpy 0.183419 Eh
Thermal correction to Gibbs Free Energy 0.120373 Eh
Sum of electronic and zero-point Energies -1929.495571 Eh
Sum of electronic and thermal Energies -1929.479820 Eh
Sum of electronic and thermal Enthalpies -1929.478876 Eh
Sum of electronic and thermal Free Energies -1929.541922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0011 0.9430 0.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2261 -121.6706 -119.4376 -8.4089 0.0052 0.0051

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