GENERAL INFO

Title: 000237747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClOS3
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: -2114.98464239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5544 4.4288 -0.2973 4.7030

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0886 -110.6864 -116.1795 12.6014 -1.5773 5.1468

JOB |

Energies

Energy Value Units
SCF Done: -2114.98464680 Eh
Zero-point correction 0.165356 Eh
Thermal correction to Energy 0.180260 Eh
Thermal correction to Enthalpy 0.181204 Eh
Thermal correction to Gibbs Free Energy 0.119949 Eh
Sum of electronic and zero-point Energies -2114.819290 Eh
Sum of electronic and thermal Energies -2114.804387 Eh
Sum of electronic and thermal Enthalpies -2114.803443 Eh
Sum of electronic and thermal Free Energies -2114.864698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6472 4.3873 0.3969 4.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0242 -109.5504 -116.3535 -9.5008 -1.3339 -4.5248

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