GENERAL INFO

Title: 000021371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 1 N 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: -1621.02541216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8644 -4.2347 -1.4799 4.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0271 -92.4979 -93.1991 -2.5332 3.0874 0.2339

JOB |

Energies

Energy Value Units
SCF Done: -1621.02542373 Eh
Zero-point correction 0.163111 Eh
Thermal correction to Energy 0.177176 Eh
Thermal correction to Enthalpy 0.178120 Eh
Thermal correction to Gibbs Free Energy 0.119091 Eh
Sum of electronic and zero-point Energies -1620.862313 Eh
Sum of electronic and thermal Energies -1620.848248 Eh
Sum of electronic and thermal Enthalpies -1620.847304 Eh
Sum of electronic and thermal Free Energies -1620.906332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9146 4.0554 -1.8934 4.5681

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3128 -89.6206 -92.9957 -3.2723 -2.4243 -1.1818

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