GENERAL INFO

Title: 000055016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 2 S 2
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: -2063.19070946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9413 -1.4284 -0.1498 4.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6961 -98.3947 -112.1084 -8.6769 1.1642 -0.3388

JOB |

Energies

Energy Value Units
SCF Done: -2063.19069998 Eh
Zero-point correction 0.144771 Eh
Thermal correction to Energy 0.157667 Eh
Thermal correction to Enthalpy 0.158611 Eh
Thermal correction to Gibbs Free Energy 0.102429 Eh
Sum of electronic and zero-point Energies -2063.045929 Eh
Sum of electronic and thermal Energies -2063.033033 Eh
Sum of electronic and thermal Enthalpies -2063.032089 Eh
Sum of electronic and thermal Free Energies -2063.088271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9896 -1.2822 -0.1849 4.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1914 -97.2451 -112.0784 -7.7226 1.3647 -0.5352

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