GENERAL INFO

Title: 000028571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Cl 1 N 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: -1144.82052561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3946 1.5837 0.2736 3.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6999 -62.2613 -65.3705 -2.0726 5.9348 0.9641

JOB |

Energies

Energy Value Units
SCF Done: -1144.82052159 Eh
Zero-point correction 0.121678 Eh
Thermal correction to Energy 0.131645 Eh
Thermal correction to Enthalpy 0.132589 Eh
Thermal correction to Gibbs Free Energy 0.084168 Eh
Sum of electronic and zero-point Energies -1144.698844 Eh
Sum of electronic and thermal Energies -1144.688877 Eh
Sum of electronic and thermal Enthalpies -1144.687933 Eh
Sum of electronic and thermal Free Energies -1144.736354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4885 0.2705 1.3648 3.7557

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7754 -64.5480 -63.1511 -5.3427 2.4189 1.6326

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