GENERAL INFO

Title: 000087017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -1011.94090278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3700 -0.4802 0.0001 1.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9284 -42.8654 -52.3292 2.0007 -0.0003 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1011.94088391 Eh
Zero-point correction 0.055889 Eh
Thermal correction to Energy 0.061285 Eh
Thermal correction to Enthalpy 0.062229 Eh
Thermal correction to Gibbs Free Energy 0.026055 Eh
Sum of electronic and zero-point Energies -1011.884995 Eh
Sum of electronic and thermal Energies -1011.879599 Eh
Sum of electronic and thermal Enthalpies -1011.878654 Eh
Sum of electronic and thermal Free Energies -1011.914829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3270 0.5891 0.0001 1.4519

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8678 -42.4338 -52.3293 1.6567 0.0003 0.0004

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