GENERAL INFO

Title: 000222861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16Cl2O2S
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: -2086.69150843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.0001 -0.0041 0.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4006 -145.6650 -147.1136 -7.3808 0.0390 -0.0518

JOB |

Energies

Energy Value Units
SCF Done: -2086.69153367 Eh
Zero-point correction 0.276274 Eh
Thermal correction to Energy 0.298781 Eh
Thermal correction to Enthalpy 0.299725 Eh
Thermal correction to Gibbs Free Energy 0.223151 Eh
Sum of electronic and zero-point Energies -2086.415260 Eh
Sum of electronic and thermal Energies -2086.392752 Eh
Sum of electronic and thermal Enthalpies -2086.391808 Eh
Sum of electronic and thermal Free Energies -2086.468383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.0001 -0.0035 0.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8527 -148.2145 -147.1134 -6.0934 -0.0038 -0.0032

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