GENERAL INFO

Title: 000117737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 Cl 1 N 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: -1181.72055998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0870 0.1938 1.3773 6.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5034 -68.3297 -64.7144 -0.1983 0.7398 0.2690

JOB |

Energies

Energy Value Units
SCF Done: -1181.72054434 Eh
Zero-point correction 0.116161 Eh
Thermal correction to Energy 0.127023 Eh
Thermal correction to Enthalpy 0.127967 Eh
Thermal correction to Gibbs Free Energy 0.078989 Eh
Sum of electronic and zero-point Energies -1181.604383 Eh
Sum of electronic and thermal Energies -1181.593522 Eh
Sum of electronic and thermal Enthalpies -1181.592578 Eh
Sum of electronic and thermal Free Energies -1181.641556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9593 1.1477 -1.4676 6.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7629 -68.5238 -64.7325 0.0631 -1.0365 0.0201

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