GENERAL INFO

Title: 000206850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5ClOS2
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: -1486.28154905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4852 -5.2150 -0.3261 5.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3883 -68.0933 -68.2388 2.8675 2.0041 -2.0104

JOB |

Energies

Energy Value Units
SCF Done: -1486.28153638 Eh
Zero-point correction 0.085295 Eh
Thermal correction to Energy 0.093685 Eh
Thermal correction to Enthalpy 0.094630 Eh
Thermal correction to Gibbs Free Energy 0.050101 Eh
Sum of electronic and zero-point Energies -1486.196241 Eh
Sum of electronic and thermal Energies -1486.187851 Eh
Sum of electronic and thermal Enthalpies -1486.186907 Eh
Sum of electronic and thermal Free Energies -1486.231435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1632 5.3610 0.2419 5.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1061 -66.6939 -67.3208 2.9602 -0.3897 2.5880

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