GENERAL INFO

Title: 000110861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 Cl 1 O 1 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: -1051.43511444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0051 -1.6897 0.6881 2.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5053 -49.1443 -51.0127 5.1828 2.5346 -1.6961

JOB |

Energies

Energy Value Units
SCF Done: -1051.43514626 Eh
Zero-point correction 0.096024 Eh
Thermal correction to Energy 0.104235 Eh
Thermal correction to Enthalpy 0.105179 Eh
Thermal correction to Gibbs Free Energy 0.062044 Eh
Sum of electronic and zero-point Energies -1051.339123 Eh
Sum of electronic and thermal Energies -1051.330912 Eh
Sum of electronic and thermal Enthalpies -1051.329967 Eh
Sum of electronic and thermal Free Energies -1051.373102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1080 -1.4871 0.8338 2.7112

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5839 -49.0399 -50.5206 4.9923 2.3336 -1.7628

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