GENERAL INFO

Title: 000237165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClS2
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: -1641.85368541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4227 -0.3388 -0.6703 3.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0942 -97.3299 -97.7074 -6.3426 -3.9805 5.1617

JOB |

Energies

Energy Value Units
SCF Done: -1641.85364543 Eh
Zero-point correction 0.159625 Eh
Thermal correction to Energy 0.171983 Eh
Thermal correction to Enthalpy 0.172927 Eh
Thermal correction to Gibbs Free Energy 0.119068 Eh
Sum of electronic and zero-point Energies -1641.694021 Eh
Sum of electronic and thermal Energies -1641.681662 Eh
Sum of electronic and thermal Enthalpies -1641.680718 Eh
Sum of electronic and thermal Free Energies -1641.734577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3707 0.7145 -0.6379 3.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1522 -92.7801 -101.5717 -7.2051 1.2325 -3.4378

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