GENERAL INFO

Title: 000007125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 1 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: -1392.84774973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0143 1.1297 0.3440 8.1008

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9358 -87.4574 -104.3239 -2.9403 -1.1278 -0.6171

JOB |

Energies

Energy Value Units
SCF Done: -1392.84767690 Eh
Zero-point correction 0.142804 Eh
Thermal correction to Energy 0.155284 Eh
Thermal correction to Enthalpy 0.156228 Eh
Thermal correction to Gibbs Free Energy 0.102555 Eh
Sum of electronic and zero-point Energies -1392.704873 Eh
Sum of electronic and thermal Energies -1392.692393 Eh
Sum of electronic and thermal Enthalpies -1392.691449 Eh
Sum of electronic and thermal Free Energies -1392.745122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0397 0.9716 0.2141 8.1010

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2079 -87.2765 -104.2188 1.6571 -0.1739 0.4604

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