GENERAL INFO

Title: 000150972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 Cl 2 O 2 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: -1662.06249590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7500 -0.2825 -1.8116 3.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4415 -83.8678 -79.7598 2.0594 -2.4628 -3.9027

JOB |

Energies

Energy Value Units
SCF Done: -1662.06250280 Eh
Zero-point correction 0.103128 Eh
Thermal correction to Energy 0.115201 Eh
Thermal correction to Enthalpy 0.116145 Eh
Thermal correction to Gibbs Free Energy 0.060841 Eh
Sum of electronic and zero-point Energies -1661.959375 Eh
Sum of electronic and thermal Energies -1661.947302 Eh
Sum of electronic and thermal Enthalpies -1661.946357 Eh
Sum of electronic and thermal Free Energies -1662.001662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7659 -1.8084 0.0548 3.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9568 -80.5072 -83.0428 1.1559 -1.7992 -4.3379

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