GENERAL INFO

Title: 000097727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 1 N 1 O 1 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: -1810.37575786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7945 1.4468 0.4689 3.1815

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6363 -127.5845 -110.1121 5.2293 1.7866 -8.8310

JOB |

Energies

Energy Value Units
SCF Done: -1810.37572201 Eh
Zero-point correction 0.185174 Eh
Thermal correction to Energy 0.200729 Eh
Thermal correction to Enthalpy 0.201673 Eh
Thermal correction to Gibbs Free Energy 0.140141 Eh
Sum of electronic and zero-point Energies -1810.190548 Eh
Sum of electronic and thermal Energies -1810.174993 Eh
Sum of electronic and thermal Enthalpies -1810.174049 Eh
Sum of electronic and thermal Free Energies -1810.235581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6757 -1.7001 0.2714 3.1817

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3322 -128.8613 -107.1871 7.6375 -1.0951 4.0628

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