GENERAL INFO

Title: 000030723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -1352.59964145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6394 3.4914 0.3408 6.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8441 -88.9596 -89.3366 -8.7965 -0.1446 -0.0825

JOB |

Energies

Energy Value Units
SCF Done: -1352.59959182 Eh
Zero-point correction 0.105012 Eh
Thermal correction to Energy 0.117004 Eh
Thermal correction to Enthalpy 0.117948 Eh
Thermal correction to Gibbs Free Energy 0.065581 Eh
Sum of electronic and zero-point Energies -1352.494580 Eh
Sum of electronic and thermal Energies -1352.482588 Eh
Sum of electronic and thermal Enthalpies -1352.481643 Eh
Sum of electronic and thermal Free Energies -1352.534011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4785 -3.6655 0.8112 6.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6058 -88.1580 -89.2375 10.6460 -1.1266 -0.6009

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