GENERAL INFO

Title: 000017774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -1050.25730367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1859 -0.6225 1.7810 2.8875

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2328 -51.3784 -51.8487 -5.7323 -2.7115 2.9817

JOB |

Energies

Energy Value Units
SCF Done: -1050.25730406 Eh
Zero-point correction 0.075030 Eh
Thermal correction to Energy 0.082847 Eh
Thermal correction to Enthalpy 0.083791 Eh
Thermal correction to Gibbs Free Energy 0.040923 Eh
Sum of electronic and zero-point Energies -1050.182274 Eh
Sum of electronic and thermal Energies -1050.174457 Eh
Sum of electronic and thermal Enthalpies -1050.173513 Eh
Sum of electronic and thermal Free Energies -1050.216381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4329 -1.4707 0.5057 2.8875

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8001 -54.7989 -48.0781 -0.8340 -5.5797 -1.5865

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