GENERAL INFO

Title: 000284414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12Cl2O2S
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: -2008.01566646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0387 4.9924 1.2352 5.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6950 -140.4185 -130.0348 -17.7280 -8.2015 0.6142

JOB |

Energies

Energy Value Units
SCF Done: -2008.01568080 Eh
Zero-point correction 0.221798 Eh
Thermal correction to Energy 0.240363 Eh
Thermal correction to Enthalpy 0.241307 Eh
Thermal correction to Gibbs Free Energy 0.171900 Eh
Sum of electronic and zero-point Energies -2007.793883 Eh
Sum of electronic and thermal Energies -2007.775318 Eh
Sum of electronic and thermal Enthalpies -2007.774374 Eh
Sum of electronic and thermal Free Energies -2007.843780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5354 3.2038 -3.1248 5.1437

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5277 -126.9708 -130.5814 2.2790 -13.5073 -6.7010

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