GENERAL INFO

Title: 000209621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 1 N 2 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: -1862.07667371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4245 -4.4428 0.4168 4.6841

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1532 -122.5515 -113.4318 7.5794 3.7993 7.4190

JOB |

Energies

Energy Value Units
SCF Done: -1862.07666979 Eh
Zero-point correction 0.144821 Eh
Thermal correction to Energy 0.160850 Eh
Thermal correction to Enthalpy 0.161794 Eh
Thermal correction to Gibbs Free Energy 0.098619 Eh
Sum of electronic and zero-point Energies -1861.931849 Eh
Sum of electronic and thermal Energies -1861.915820 Eh
Sum of electronic and thermal Enthalpies -1861.914876 Eh
Sum of electronic and thermal Free Energies -1861.978051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5329 4.3269 -0.9317 4.6840

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1829 -120.2035 -115.3842 -8.4940 -2.2791 9.3639

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