GENERAL INFO

Title: 000059549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -1926.37029789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9471 -2.0930 4.9585 5.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7918 -108.5658 -115.7811 -10.0902 13.3553 2.6216

JOB |

Energies

Energy Value Units
SCF Done: -1926.37028307 Eh
Zero-point correction 0.126581 Eh
Thermal correction to Energy 0.141323 Eh
Thermal correction to Enthalpy 0.142268 Eh
Thermal correction to Gibbs Free Energy 0.083130 Eh
Sum of electronic and zero-point Energies -1926.243702 Eh
Sum of electronic and thermal Energies -1926.228960 Eh
Sum of electronic and thermal Enthalpies -1926.228015 Eh
Sum of electronic and thermal Free Energies -1926.287153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1073 1.8802 4.9783 5.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6502 -108.6114 -114.9791 -10.3736 -15.1055 -2.4883

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