GENERAL INFO

Title: 000109325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 1 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: -1429.01859959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5265 -2.7976 -1.6155 6.4014

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4946 -85.1046 -97.0068 -1.9352 -7.1854 -1.0926

JOB |

Energies

Energy Value Units
SCF Done: -1429.01858452 Eh
Zero-point correction 0.128642 Eh
Thermal correction to Energy 0.143639 Eh
Thermal correction to Enthalpy 0.144583 Eh
Thermal correction to Gibbs Free Energy 0.082993 Eh
Sum of electronic and zero-point Energies -1428.889942 Eh
Sum of electronic and thermal Energies -1428.874945 Eh
Sum of electronic and thermal Enthalpies -1428.874001 Eh
Sum of electronic and thermal Free Energies -1428.935592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9588 -2.2920 -0.4686 6.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8495 -84.9502 -94.3930 -2.0732 -6.1634 -4.8125

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