GENERAL INFO

Title: 000220702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClO3S
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: -1623.78175561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7111 2.7917 -1.5637 5.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1119 -126.7648 -125.8842 -1.3117 3.9586 11.5112

JOB |

Energies

Energy Value Units
SCF Done: -1623.78172931 Eh
Zero-point correction 0.231925 Eh
Thermal correction to Energy 0.250857 Eh
Thermal correction to Enthalpy 0.251801 Eh
Thermal correction to Gibbs Free Energy 0.180778 Eh
Sum of electronic and zero-point Energies -1623.549804 Eh
Sum of electronic and thermal Energies -1623.530873 Eh
Sum of electronic and thermal Enthalpies -1623.529928 Eh
Sum of electronic and thermal Free Energies -1623.600951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5882 0.6573 -3.3082 5.6945

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6024 -114.7343 -137.5133 2.5532 6.5754 0.4642

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