GENERAL INFO

Title: 000059723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 O 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: -1793.33975651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2390 -0.5319 -0.6538 0.8761

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3547 -116.5268 -109.8101 -22.3729 -3.0460 -2.8241

JOB |

Energies

Energy Value Units
SCF Done: -1793.33987383 Eh
Zero-point correction 0.183341 Eh
Thermal correction to Energy 0.199900 Eh
Thermal correction to Enthalpy 0.200844 Eh
Thermal correction to Gibbs Free Energy 0.135337 Eh
Sum of electronic and zero-point Energies -1793.156532 Eh
Sum of electronic and thermal Energies -1793.139974 Eh
Sum of electronic and thermal Enthalpies -1793.139030 Eh
Sum of electronic and thermal Free Energies -1793.204536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3088 0.5079 -0.6443 0.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1254 -108.9625 -109.6714 -24.9748 2.7163 2.7876

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