GENERAL INFO

Title: 000138595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 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: -897.791215280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7489 0.6171 0.0000 2.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9894 -32.5705 -33.9658 -0.3975 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -897.791181559 Eh
Zero-point correction 0.038479 Eh
Thermal correction to Energy 0.043014 Eh
Thermal correction to Enthalpy 0.043959 Eh
Thermal correction to Gibbs Free Energy 0.010599 Eh
Sum of electronic and zero-point Energies -897.752703 Eh
Sum of electronic and thermal Energies -897.748167 Eh
Sum of electronic and thermal Enthalpies -897.747223 Eh
Sum of electronic and thermal Free Energies -897.780583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6315 1.0056 0.0000 2.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6392 -32.2174 -33.9655 -1.1625 0.0000 0.0000

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