GENERAL INFO

Title: 000019128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -1201.57093588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5816 -1.2266 -1.6732 3.3119

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9682 -61.3957 -65.8444 -14.8895 -2.8607 4.7286

JOB |

Energies

Energy Value Units
SCF Done: -1201.57083119 Eh
Zero-point correction 0.103838 Eh
Thermal correction to Energy 0.114297 Eh
Thermal correction to Enthalpy 0.115241 Eh
Thermal correction to Gibbs Free Energy 0.066913 Eh
Sum of electronic and zero-point Energies -1201.466994 Eh
Sum of electronic and thermal Energies -1201.456534 Eh
Sum of electronic and thermal Enthalpies -1201.455590 Eh
Sum of electronic and thermal Free Energies -1201.503918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7533 0.8029 -1.6559 3.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6715 -54.4756 -66.9402 -13.3886 0.5197 -3.5989

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