GENERAL INFO

Title: 000140505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72662
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: -1220.67470487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0127 -2.1005 -0.3102 3.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8697 -73.9062 -80.2826 3.1793 -0.1956 0.6280

JOB |

Energies

Energy Value Units
SCF Done: -1220.67469383 Eh
Zero-point correction 0.117000 Eh
Thermal correction to Energy 0.127712 Eh
Thermal correction to Enthalpy 0.128656 Eh
Thermal correction to Gibbs Free Energy 0.078326 Eh
Sum of electronic and zero-point Energies -1220.557694 Eh
Sum of electronic and thermal Energies -1220.546982 Eh
Sum of electronic and thermal Enthalpies -1220.546038 Eh
Sum of electronic and thermal Free Energies -1220.596368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9501 2.2093 0.0007 3.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0493 -72.5142 -80.3162 3.8768 -0.0011 0.0013

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