GENERAL INFO

Title: 000010965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 Cl 1 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: -976.304500303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8317 1.1814 -0.2457 2.1935

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5640 -44.8536 -45.7172 -4.6052 2.2886 0.1803

JOB |

Energies

Energy Value Units
SCF Done: -976.304498750 Eh
Zero-point correction 0.094208 Eh
Thermal correction to Energy 0.101557 Eh
Thermal correction to Enthalpy 0.102501 Eh
Thermal correction to Gibbs Free Energy 0.061348 Eh
Sum of electronic and zero-point Energies -976.210291 Eh
Sum of electronic and thermal Energies -976.202942 Eh
Sum of electronic and thermal Enthalpies -976.201998 Eh
Sum of electronic and thermal Free Energies -976.243151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7924 1.2642 0.0006 2.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2279 -44.6011 -45.5237 5.0811 0.9519 -0.1574

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