GENERAL INFO

Title: 000202685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 1 N 1 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: -1372.15972828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3185 -0.3175 0.1019 0.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3621 -84.7681 -90.3935 -3.9420 1.0552 -1.4471

JOB |

Energies

Energy Value Units
SCF Done: -1372.15980088 Eh
Zero-point correction 0.148362 Eh
Thermal correction to Energy 0.161250 Eh
Thermal correction to Enthalpy 0.162194 Eh
Thermal correction to Gibbs Free Energy 0.106847 Eh
Sum of electronic and zero-point Energies -1372.011439 Eh
Sum of electronic and thermal Energies -1371.998551 Eh
Sum of electronic and thermal Enthalpies -1371.997607 Eh
Sum of electronic and thermal Free Energies -1372.052954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1657 -0.4300 0.0152 0.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8392 -90.1521 -90.7438 -9.8949 -0.1078 0.0499

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