GENERAL INFO

Title: 000103436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Cl 1 N 1 O 2 S 2
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: -1731.90437302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6852 1.7846 -3.1428 5.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8713 -115.6689 -93.9005 -4.8099 -5.3436 1.7460

JOB |

Energies

Energy Value Units
SCF Done: -1731.90440076 Eh
Zero-point correction 0.139999 Eh
Thermal correction to Energy 0.154872 Eh
Thermal correction to Enthalpy 0.155817 Eh
Thermal correction to Gibbs Free Energy 0.095441 Eh
Sum of electronic and zero-point Energies -1731.764402 Eh
Sum of electronic and thermal Energies -1731.749528 Eh
Sum of electronic and thermal Enthalpies -1731.748584 Eh
Sum of electronic and thermal Free Energies -1731.808960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3945 1.2896 3.6683 5.1615

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5491 -110.4160 -97.1335 10.3527 -0.3711 -8.7312

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