GENERAL INFO

Title: 000067353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41337
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: -1467.95044967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3593 -1.0318 -0.6994 8.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5475 -87.3788 -109.1041 -1.5887 1.6288 -4.8997

JOB |

Energies

Energy Value Units
SCF Done: -1467.95044290 Eh
Zero-point correction 0.145092 Eh
Thermal correction to Energy 0.158687 Eh
Thermal correction to Enthalpy 0.159632 Eh
Thermal correction to Gibbs Free Energy 0.104427 Eh
Sum of electronic and zero-point Energies -1467.805351 Eh
Sum of electronic and thermal Energies -1467.791756 Eh
Sum of electronic and thermal Enthalpies -1467.790811 Eh
Sum of electronic and thermal Free Energies -1467.846016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3332 1.0555 0.9356 8.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4611 -86.4152 -109.8723 3.3097 -1.6824 -3.2010

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