GENERAL INFO

Title: 000277294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4ClO2S
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1238.92500573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9082 0.1671 2.6860 9.3059

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5980 -79.9076 -78.1830 -1.0301 -7.7692 -0.4399

JOB |

Energies

Energy Value Units
SCF Done: -1238.92499830 Eh
Zero-point correction 0.083323 Eh
Thermal correction to Energy 0.093079 Eh
Thermal correction to Enthalpy 0.094023 Eh
Thermal correction to Gibbs Free Energy 0.046432 Eh
Sum of electronic and zero-point Energies -1238.841675 Eh
Sum of electronic and thermal Energies -1238.831919 Eh
Sum of electronic and thermal Enthalpies -1238.830975 Eh
Sum of electronic and thermal Free Energies -1238.878566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3193 -0.0134 -2.8078 9.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0630 -79.9034 -78.4140 0.0325 8.8137 0.0689

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