GENERAL INFO

Title: 000202687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1 N 2 O 1 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: -1352.30289985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4798 3.4531 -0.4131 6.4902

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7052 -82.3595 -94.5901 -2.1265 -7.9758 5.7852

JOB |

Energies

Energy Value Units
SCF Done: -1352.30287447 Eh
Zero-point correction 0.161017 Eh
Thermal correction to Energy 0.174115 Eh
Thermal correction to Enthalpy 0.175060 Eh
Thermal correction to Gibbs Free Energy 0.118049 Eh
Sum of electronic and zero-point Energies -1352.141857 Eh
Sum of electronic and thermal Energies -1352.128759 Eh
Sum of electronic and thermal Enthalpies -1352.127815 Eh
Sum of electronic and thermal Free Energies -1352.184825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9692 -2.5171 0.3892 6.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2193 -82.6251 -92.4056 -4.5940 8.0746 -5.4329

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