GENERAL INFO

Title: 000100620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 1 O 3 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: -1467.93440470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9754 -3.0559 0.2081 3.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2806 -116.9611 -111.0233 13.5795 9.3028 -0.5817

JOB |

Energies

Energy Value Units
SCF Done: -1467.93441669 Eh
Zero-point correction 0.145429 Eh
Thermal correction to Energy 0.159235 Eh
Thermal correction to Enthalpy 0.160179 Eh
Thermal correction to Gibbs Free Energy 0.103239 Eh
Sum of electronic and zero-point Energies -1467.788988 Eh
Sum of electronic and thermal Energies -1467.775182 Eh
Sum of electronic and thermal Enthalpies -1467.774238 Eh
Sum of electronic and thermal Free Energies -1467.831177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2759 -3.4010 0.2990 3.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2637 -108.2324 -110.0639 21.0938 9.4706 2.7697

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