GENERAL INFO

Title: 000151312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -1200.35029253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2919 -2.1020 3.0858 3.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2602 -64.5275 -65.5233 3.6546 2.7274 0.7333

JOB |

Energies

Energy Value Units
SCF Done: -1200.35029535 Eh
Zero-point correction 0.079459 Eh
Thermal correction to Energy 0.089773 Eh
Thermal correction to Enthalpy 0.090717 Eh
Thermal correction to Gibbs Free Energy 0.041511 Eh
Sum of electronic and zero-point Energies -1200.270837 Eh
Sum of electronic and thermal Energies -1200.260522 Eh
Sum of electronic and thermal Enthalpies -1200.259578 Eh
Sum of electronic and thermal Free Energies -1200.308784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0143 3.0128 -2.3459 3.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8341 -63.4409 -65.7850 -2.5647 -2.9271 0.0401

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