GENERAL INFO

Title: 000029351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 1 N 1 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: -1220.65886847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4375 1.8256 2.2762 5.3109

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3228 -74.9641 -78.7580 -0.7400 10.8017 2.0596

JOB |

Energies

Energy Value Units
SCF Done: -1220.65889388 Eh
Zero-point correction 0.117592 Eh
Thermal correction to Energy 0.127303 Eh
Thermal correction to Enthalpy 0.128248 Eh
Thermal correction to Gibbs Free Energy 0.078853 Eh
Sum of electronic and zero-point Energies -1220.541301 Eh
Sum of electronic and thermal Energies -1220.531590 Eh
Sum of electronic and thermal Enthalpies -1220.530646 Eh
Sum of electronic and thermal Free Energies -1220.580041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7371 -1.7161 1.6793 5.3109

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2773 -74.4412 -74.6168 -3.7187 -8.0457 -2.3970

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