GENERAL INFO

Title: 000271792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18Cl2O3S
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: -2353.12572251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2541 -1.9875 2.2040 3.2219

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6936 -196.9931 -185.2741 -10.0891 12.4138 2.3713

JOB |

Energies

Energy Value Units
SCF Done: -2353.12561753 Eh
Zero-point correction 0.331875 Eh
Thermal correction to Energy 0.357383 Eh
Thermal correction to Enthalpy 0.358327 Eh
Thermal correction to Gibbs Free Energy 0.271659 Eh
Sum of electronic and zero-point Energies -2352.793742 Eh
Sum of electronic and thermal Energies -2352.768234 Eh
Sum of electronic and thermal Enthalpies -2352.767290 Eh
Sum of electronic and thermal Free Energies -2352.853959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3755 1.6817 2.3804 3.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8169 -197.8337 -184.2365 -0.5131 -15.0953 -4.5620

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