GENERAL INFO

Title: 000082408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -1126.46381171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2662 -0.7715 1.2395 6.4340

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2398 -60.3529 -61.3362 0.0282 -1.4102 -0.1218

JOB |

Energies

Energy Value Units
SCF Done: -1126.46382488 Eh
Zero-point correction 0.099742 Eh
Thermal correction to Energy 0.109543 Eh
Thermal correction to Enthalpy 0.110488 Eh
Thermal correction to Gibbs Free Energy 0.064298 Eh
Sum of electronic and zero-point Energies -1126.364083 Eh
Sum of electronic and thermal Energies -1126.354282 Eh
Sum of electronic and thermal Enthalpies -1126.353337 Eh
Sum of electronic and thermal Free Energies -1126.399527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4190 3.1445 -1.4655 6.4343

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5092 -60.0240 -61.1515 -2.0902 1.9335 -0.2610

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