GENERAL INFO

Title: 000022739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 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: -1643.06718089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5039 -0.3104 -0.2359 3.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0188 -89.7851 -106.5661 -5.8013 -0.3115 3.1405

JOB |

Energies

Energy Value Units
SCF Done: -1643.06724117 Eh
Zero-point correction 0.181710 Eh
Thermal correction to Energy 0.194661 Eh
Thermal correction to Enthalpy 0.195605 Eh
Thermal correction to Gibbs Free Energy 0.141258 Eh
Sum of electronic and zero-point Energies -1642.885532 Eh
Sum of electronic and thermal Energies -1642.872581 Eh
Sum of electronic and thermal Enthalpies -1642.871636 Eh
Sum of electronic and thermal Free Energies -1642.925983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5025 0.3687 0.1823 3.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0187 -89.2625 -107.0427 5.4045 -1.1475 -1.2159

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