GENERAL INFO

Title: 000095048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 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: -1200.30446752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3002 -2.7877 0.0001 2.8038

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8158 -66.0050 -67.1059 3.6785 -0.0005 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1200.30446475 Eh
Zero-point correction 0.069530 Eh
Thermal correction to Energy 0.077902 Eh
Thermal correction to Enthalpy 0.078846 Eh
Thermal correction to Gibbs Free Energy 0.035177 Eh
Sum of electronic and zero-point Energies -1200.234935 Eh
Sum of electronic and thermal Energies -1200.226563 Eh
Sum of electronic and thermal Enthalpies -1200.225618 Eh
Sum of electronic and thermal Free Energies -1200.269288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1009 2.8020 0.0001 2.8038

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4112 -65.5873 -67.1060 4.3899 0.0005 0.0000

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