GENERAL INFO

Title: 000069938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 Cl 1 O 3 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: -1123.05785955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5945 1.0847 0.7511 3.8290

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9783 -52.1236 -54.6397 1.6590 0.0360 0.8300

JOB |

Energies

Energy Value Units
SCF Done: -1123.05787785 Eh
Zero-point correction 0.047853 Eh
Thermal correction to Energy 0.055954 Eh
Thermal correction to Enthalpy 0.056898 Eh
Thermal correction to Gibbs Free Energy 0.014380 Eh
Sum of electronic and zero-point Energies -1123.010025 Eh
Sum of electronic and thermal Energies -1123.001924 Eh
Sum of electronic and thermal Enthalpies -1123.000980 Eh
Sum of electronic and thermal Free Energies -1123.043497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8106 -2.5731 0.3762 3.8291

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6498 -49.4033 -54.8121 4.3580 -0.1764 0.5298

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