GENERAL INFO

Title: 000140514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 Cl 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: -1512.95479695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5722 1.7637 0.2635 3.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9477 -69.9048 -70.8632 -0.9580 -0.3280 0.9136

JOB |

Energies

Energy Value Units
SCF Done: -1512.95480378 Eh
Zero-point correction 0.116729 Eh
Thermal correction to Energy 0.127399 Eh
Thermal correction to Enthalpy 0.128343 Eh
Thermal correction to Gibbs Free Energy 0.078584 Eh
Sum of electronic and zero-point Energies -1512.838075 Eh
Sum of electronic and thermal Energies -1512.827405 Eh
Sum of electronic and thermal Enthalpies -1512.826461 Eh
Sum of electronic and thermal Free Energies -1512.876220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5844 -1.7432 -0.2328 3.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3466 -69.2306 -71.0969 2.2656 0.3707 0.7762

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