GENERAL INFO

Title: 000150218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 Cl 2 O 3 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: -1660.95246502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8589 1.0226 1.3215 3.3114

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6104 -81.3730 -74.3245 2.5131 13.9351 2.3660

JOB |

Energies

Energy Value Units
SCF Done: -1660.95244158 Eh
Zero-point correction 0.092558 Eh
Thermal correction to Energy 0.103863 Eh
Thermal correction to Enthalpy 0.104807 Eh
Thermal correction to Gibbs Free Energy 0.054617 Eh
Sum of electronic and zero-point Energies -1660.859884 Eh
Sum of electronic and thermal Energies -1660.848579 Eh
Sum of electronic and thermal Enthalpies -1660.847635 Eh
Sum of electronic and thermal Free Energies -1660.897824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6083 -0.7169 -1.9105 3.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0258 -82.2398 -69.3280 0.6246 -14.5845 0.2714

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