GENERAL INFO

Title: 000230259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140953
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: -1666.41088307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9887 -1.7284 0.7212 3.5270

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8798 -94.7703 -92.6856 -6.7029 -3.6957 1.7457

JOB |

Energies

Energy Value Units
SCF Done: -1666.41091548 Eh
Zero-point correction 0.165036 Eh
Thermal correction to Energy 0.177798 Eh
Thermal correction to Enthalpy 0.178742 Eh
Thermal correction to Gibbs Free Energy 0.122630 Eh
Sum of electronic and zero-point Energies -1666.245879 Eh
Sum of electronic and thermal Energies -1666.233118 Eh
Sum of electronic and thermal Enthalpies -1666.232173 Eh
Sum of electronic and thermal Free Energies -1666.288285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3291 1.1658 0.0117 3.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8196 -93.8251 -91.2108 3.3934 7.3834 1.2338

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