GENERAL INFO

Title: 000079428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Cl 2 O 4 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: -1775.31744640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9911 -6.3008 0.2264 6.3823

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8744 -92.0636 -89.8351 0.8099 7.4169 0.1217

JOB |

Energies

Energy Value Units
SCF Done: -1775.31741383 Eh
Zero-point correction 0.126517 Eh
Thermal correction to Energy 0.140628 Eh
Thermal correction to Enthalpy 0.141572 Eh
Thermal correction to Gibbs Free Energy 0.080633 Eh
Sum of electronic and zero-point Energies -1775.190897 Eh
Sum of electronic and thermal Energies -1775.176786 Eh
Sum of electronic and thermal Enthalpies -1775.175842 Eh
Sum of electronic and thermal Free Energies -1775.236781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9597 6.2414 -0.9259 6.3822

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4138 -83.1155 -89.1992 -2.8810 -7.5219 -0.3445

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