GENERAL INFO

Title: 000031297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 Cl 1 O 2 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: -1047.94404046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3753 3.5551 -0.0021 4.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3698 -44.1488 -49.4513 -4.5333 0.0028 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -1047.94409782 Eh
Zero-point correction 0.044727 Eh
Thermal correction to Energy 0.051491 Eh
Thermal correction to Enthalpy 0.052435 Eh
Thermal correction to Gibbs Free Energy 0.013583 Eh
Sum of electronic and zero-point Energies -1047.899371 Eh
Sum of electronic and thermal Energies -1047.892607 Eh
Sum of electronic and thermal Enthalpies -1047.891663 Eh
Sum of electronic and thermal Free Energies -1047.930515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5588 4.6480 0.0000 4.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1184 -40.5892 -49.4513 -4.4907 0.0000 0.0000

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