GENERAL INFO

Title: 000287729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15ClOS
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: -1588.91953002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2204 -0.8148 2.4977 2.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0611 -114.6576 -134.6498 -9.7505 -4.7809 -4.8093

JOB |

Energies

Energy Value Units
SCF Done: -1588.91954048 Eh
Zero-point correction 0.264974 Eh
Thermal correction to Energy 0.284325 Eh
Thermal correction to Enthalpy 0.285269 Eh
Thermal correction to Gibbs Free Energy 0.211768 Eh
Sum of electronic and zero-point Energies -1588.654566 Eh
Sum of electronic and thermal Energies -1588.635216 Eh
Sum of electronic and thermal Enthalpies -1588.634271 Eh
Sum of electronic and thermal Free Energies -1588.707772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2750 -0.4884 -2.5544 2.8964

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0664 -115.3146 -132.9161 9.1138 -4.7429 6.8782

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