GENERAL INFO

Title: 000096234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 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: -1165.38095778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3623 -0.5402 -0.0002 1.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8136 -68.0686 -76.6118 2.9524 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1165.38095749 Eh
Zero-point correction 0.102615 Eh
Thermal correction to Energy 0.110586 Eh
Thermal correction to Enthalpy 0.111530 Eh
Thermal correction to Gibbs Free Energy 0.069155 Eh
Sum of electronic and zero-point Energies -1165.278342 Eh
Sum of electronic and thermal Energies -1165.270371 Eh
Sum of electronic and thermal Enthalpies -1165.269427 Eh
Sum of electronic and thermal Free Energies -1165.311803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4581 0.1470 0.0002 1.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6489 -66.2304 -76.6121 -3.7516 0.0000 0.0001

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