GENERAL INFO

Title: 000149424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 Cl 2 O 1 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: -1584.50393518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3493 1.7002 -0.0003 2.1705

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2898 -69.2864 -73.1881 -4.3238 0.0014 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1584.50392068 Eh
Zero-point correction 0.055262 Eh
Thermal correction to Energy 0.064038 Eh
Thermal correction to Enthalpy 0.064982 Eh
Thermal correction to Gibbs Free Energy 0.020080 Eh
Sum of electronic and zero-point Energies -1584.448658 Eh
Sum of electronic and thermal Energies -1584.439883 Eh
Sum of electronic and thermal Enthalpies -1584.438939 Eh
Sum of electronic and thermal Free Energies -1584.483840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2654 -1.7638 -0.0003 2.1708

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1573 -70.0781 -73.1882 -5.9751 -0.0014 -0.0010

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