GENERAL INFO

Title: 000051894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 2 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: -1870.80057462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4488 1.1031 1.3426 3.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7497 -116.2887 -111.1612 -11.8708 4.8237 -0.5628

JOB |

Energies

Energy Value Units
SCF Done: -1870.80058318 Eh
Zero-point correction 0.164459 Eh
Thermal correction to Energy 0.179357 Eh
Thermal correction to Enthalpy 0.180301 Eh
Thermal correction to Gibbs Free Energy 0.120183 Eh
Sum of electronic and zero-point Energies -1870.636125 Eh
Sum of electronic and thermal Energies -1870.621226 Eh
Sum of electronic and thermal Enthalpies -1870.620282 Eh
Sum of electronic and thermal Free Energies -1870.680400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5483 0.9022 -1.3066 3.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8332 -113.3563 -110.7527 15.5818 5.9798 1.1463

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