GENERAL INFO

Title: 000101397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 2 O 2 S 1
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: -2008.02009190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9242 1.5748 3.2240 5.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4615 -144.6455 -123.5617 -14.3099 4.0012 -5.7292

JOB |

Energies

Energy Value Units
SCF Done: -2008.01998967 Eh
Zero-point correction 0.220146 Eh
Thermal correction to Energy 0.239406 Eh
Thermal correction to Enthalpy 0.240350 Eh
Thermal correction to Gibbs Free Energy 0.169258 Eh
Sum of electronic and zero-point Energies -2007.799843 Eh
Sum of electronic and thermal Energies -2007.780584 Eh
Sum of electronic and thermal Enthalpies -2007.779640 Eh
Sum of electronic and thermal Free Energies -2007.850732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8641 -1.1082 3.4815 5.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7879 -142.8830 -125.4669 -14.7137 -1.9008 8.9136

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