GENERAL INFO

Title: 000081700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Cl 1 O 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: -1125.13175703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4387 -0.0567 0.0071 2.4394

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3754 -53.6868 -61.7167 -4.8253 -0.0299 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -1125.13175730 Eh
Zero-point correction 0.064761 Eh
Thermal correction to Energy 0.072246 Eh
Thermal correction to Enthalpy 0.073191 Eh
Thermal correction to Gibbs Free Energy 0.031813 Eh
Sum of electronic and zero-point Energies -1125.066997 Eh
Sum of electronic and thermal Energies -1125.059511 Eh
Sum of electronic and thermal Enthalpies -1125.058567 Eh
Sum of electronic and thermal Free Energies -1125.099944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4359 0.1319 -0.0076 2.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0171 -53.3582 -61.7167 4.6534 0.0329 -0.0102

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