GENERAL INFO

Title: 000188479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -1374.27649236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.4483 2.8115 2.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5858 -64.8191 -60.2239 -0.0008 -0.0001 1.5033

JOB |

Energies

Energy Value Units
SCF Done: -1374.27646975 Eh
Zero-point correction 0.093727 Eh
Thermal correction to Energy 0.103120 Eh
Thermal correction to Enthalpy 0.104065 Eh
Thermal correction to Gibbs Free Energy 0.057682 Eh
Sum of electronic and zero-point Energies -1374.182742 Eh
Sum of electronic and thermal Energies -1374.173349 Eh
Sum of electronic and thermal Enthalpies -1374.172405 Eh
Sum of electronic and thermal Free Energies -1374.218788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0696 2.8462 2.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5863 -65.1998 -59.0092 -0.0002 -0.0004 0.4831

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