GENERAL INFO

Title: 000144625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 1 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: -1435.67647430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9362 2.1301 0.8650 8.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4667 -110.5991 -102.8642 -4.3912 -1.8935 -3.6972

JOB |

Energies

Energy Value Units
SCF Done: -1435.67647602 Eh
Zero-point correction 0.235694 Eh
Thermal correction to Energy 0.252816 Eh
Thermal correction to Enthalpy 0.253760 Eh
Thermal correction to Gibbs Free Energy 0.187791 Eh
Sum of electronic and zero-point Energies -1435.440782 Eh
Sum of electronic and thermal Energies -1435.423660 Eh
Sum of electronic and thermal Enthalpies -1435.422716 Eh
Sum of electronic and thermal Free Energies -1435.488685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0531 -1.8475 -0.0520 8.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0571 -110.7901 -101.3877 0.9162 0.1063 -0.2542

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