GENERAL INFO

Title: 000010040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -1355.96088129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.1494 0.0009 0.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7933 -43.3154 -43.0827 0.0003 0.0000 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1355.96088129 Eh
Zero-point correction 0.007315 Eh
Thermal correction to Energy 0.011722 Eh
Thermal correction to Enthalpy 0.012666 Eh
Thermal correction to Gibbs Free Energy -0.021800 Eh
Sum of electronic and zero-point Energies -1355.953567 Eh
Sum of electronic and thermal Energies -1355.949160 Eh
Sum of electronic and thermal Enthalpies -1355.948216 Eh
Sum of electronic and thermal Free Energies -1355.982681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1494 0.0000 -0.0009 0.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3314 -43.7933 -43.0827 0.0000 0.0005 0.0000

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