GENERAL INFO

Title: 000223537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10Cl2S
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: -1666.40653780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2974 -1.8909 -0.3223 3.8148

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9720 -95.0879 -96.3792 -1.8341 1.8772 -1.0902

JOB |

Energies

Energy Value Units
SCF Done: -1666.40656545 Eh
Zero-point correction 0.165196 Eh
Thermal correction to Energy 0.177800 Eh
Thermal correction to Enthalpy 0.178744 Eh
Thermal correction to Gibbs Free Energy 0.123367 Eh
Sum of electronic and zero-point Energies -1666.241370 Eh
Sum of electronic and thermal Energies -1666.228766 Eh
Sum of electronic and thermal Enthalpies -1666.227822 Eh
Sum of electronic and thermal Free Energies -1666.283198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2522 1.5520 1.2506 3.8144

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5248 -96.2218 -93.9881 0.0241 -3.6138 1.0535

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