GENERAL INFO

Title: 000131841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Cl 1 O 4 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: -1852.29697669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7067 5.6002 0.7832 6.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9353 -158.3897 -153.4391 28.6347 -0.6245 -1.8158

JOB |

Energies

Energy Value Units
SCF Done: -1852.29696005 Eh
Zero-point correction 0.280621 Eh
Thermal correction to Energy 0.304312 Eh
Thermal correction to Enthalpy 0.305256 Eh
Thermal correction to Gibbs Free Energy 0.222170 Eh
Sum of electronic and zero-point Energies -1852.016340 Eh
Sum of electronic and thermal Energies -1851.992648 Eh
Sum of electronic and thermal Enthalpies -1851.991704 Eh
Sum of electronic and thermal Free Energies -1852.074790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6789 -5.4623 -1.5296 6.7610

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5192 -157.4102 -154.4366 -29.8348 -3.4937 -3.3899

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