GENERAL INFO

Title: 000284366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180006
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: -1587.89120507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2552 6.6824 -1.3991 6.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5800 -131.4005 -118.4581 -11.3616 -6.9203 0.0926

JOB |

Energies

Energy Value Units
SCF Done: -1587.89127236 Eh
Zero-point correction 0.258915 Eh
Thermal correction to Energy 0.277743 Eh
Thermal correction to Enthalpy 0.278687 Eh
Thermal correction to Gibbs Free Energy 0.210161 Eh
Sum of electronic and zero-point Energies -1587.632358 Eh
Sum of electronic and thermal Energies -1587.613530 Eh
Sum of electronic and thermal Enthalpies -1587.612585 Eh
Sum of electronic and thermal Free Energies -1587.681111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8012 5.7206 -3.2721 6.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8690 -127.3434 -124.2404 8.1203 -10.4501 9.9635

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