GENERAL INFO

Title: 000129278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 2 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: -1587.89859934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6753 -0.7974 0.4238 2.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5576 -83.6246 -82.7206 2.6072 -2.0287 -0.3181

JOB |

Energies

Energy Value Units
SCF Done: -1587.89862751 Eh
Zero-point correction 0.107704 Eh
Thermal correction to Energy 0.118051 Eh
Thermal correction to Enthalpy 0.118995 Eh
Thermal correction to Gibbs Free Energy 0.070398 Eh
Sum of electronic and zero-point Energies -1587.790924 Eh
Sum of electronic and thermal Energies -1587.780577 Eh
Sum of electronic and thermal Enthalpies -1587.779632 Eh
Sum of electronic and thermal Free Energies -1587.828230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7751 0.5197 0.0018 2.8233

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2987 -83.9809 -83.0523 1.5516 0.0079 -0.0035

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