GENERAL INFO

Title: 000284377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15ClO2S
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: -1587.89702514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5822 4.8018 3.2982 5.8545

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5552 -130.1139 -123.0788 -0.1010 -3.3735 -7.8930

JOB |

Energies

Energy Value Units
SCF Done: -1587.89696548 Eh
Zero-point correction 0.258914 Eh
Thermal correction to Energy 0.277847 Eh
Thermal correction to Enthalpy 0.278791 Eh
Thermal correction to Gibbs Free Energy 0.207321 Eh
Sum of electronic and zero-point Energies -1587.638051 Eh
Sum of electronic and thermal Energies -1587.619118 Eh
Sum of electronic and thermal Enthalpies -1587.618174 Eh
Sum of electronic and thermal Free Energies -1587.689645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8562 4.9834 -2.9510 5.8545

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2374 -128.9706 -123.2204 -3.9829 -2.6426 6.2861

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