GENERAL INFO

Title: 000246383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11ClO3S
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: -1280.08185051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1328 -0.7861 5.3876 5.5613

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4045 -78.4861 -77.7817 -11.4411 1.8090 -3.2235

JOB |

Energies

Energy Value Units
SCF Done: -1280.08186251 Eh
Zero-point correction 0.160229 Eh
Thermal correction to Energy 0.173674 Eh
Thermal correction to Enthalpy 0.174618 Eh
Thermal correction to Gibbs Free Energy 0.116744 Eh
Sum of electronic and zero-point Energies -1279.921633 Eh
Sum of electronic and thermal Energies -1279.908188 Eh
Sum of electronic and thermal Enthalpies -1279.907244 Eh
Sum of electronic and thermal Free Energies -1279.965119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3678 -0.2800 5.3832 5.5613

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3006 -78.3128 -76.0802 -11.5553 4.1908 -2.4446

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