GENERAL INFO

Title: 000022331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Cl 1 S 2
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: -1490.85684719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4014 -0.1228 -0.6712 2.4965

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0404 -77.1534 -78.3592 0.2033 -2.4219 -3.7595

JOB |

Energies

Energy Value Units
SCF Done: -1490.85683111 Eh
Zero-point correction 0.158117 Eh
Thermal correction to Energy 0.169142 Eh
Thermal correction to Enthalpy 0.170086 Eh
Thermal correction to Gibbs Free Energy 0.120785 Eh
Sum of electronic and zero-point Energies -1490.698714 Eh
Sum of electronic and thermal Energies -1490.687689 Eh
Sum of electronic and thermal Enthalpies -1490.686745 Eh
Sum of electronic and thermal Free Energies -1490.736046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3768 -0.4238 -0.6338 2.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5235 -80.8652 -74.7942 -0.8757 -2.2596 -2.1447

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