GENERAL INFO

Title: 000198690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 1 N 2 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: -1426.04803579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8123 7.7915 -0.0856 9.1582

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4937 -97.0824 -104.7024 -6.6472 -2.7368 3.0495

JOB |

Energies

Energy Value Units
SCF Done: -1426.04803670 Eh
Zero-point correction 0.140205 Eh
Thermal correction to Energy 0.153294 Eh
Thermal correction to Enthalpy 0.154238 Eh
Thermal correction to Gibbs Free Energy 0.100478 Eh
Sum of electronic and zero-point Energies -1425.907831 Eh
Sum of electronic and thermal Energies -1425.894743 Eh
Sum of electronic and thermal Enthalpies -1425.893799 Eh
Sum of electronic and thermal Free Energies -1425.947559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0166 -8.9296 0.2567 9.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7519 -98.7699 -103.5790 0.6392 5.2055 -2.8748

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