GENERAL INFO

Title: 000189243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117161
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: -1490.81227428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9784 -1.3435 -0.5144 1.7398

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0701 -80.2287 -82.2037 -0.5568 -7.1943 -4.4725

JOB |

Energies

Energy Value Units
SCF Done: -1490.81229269 Eh
Zero-point correction 0.155690 Eh
Thermal correction to Energy 0.168363 Eh
Thermal correction to Enthalpy 0.169307 Eh
Thermal correction to Gibbs Free Energy 0.112222 Eh
Sum of electronic and zero-point Energies -1490.656603 Eh
Sum of electronic and thermal Energies -1490.643930 Eh
Sum of electronic and thermal Enthalpies -1490.642986 Eh
Sum of electronic and thermal Free Energies -1490.700070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1902 1.0936 -0.6446 1.7401

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6011 -83.1789 -76.0657 5.1940 5.0218 -0.1506

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