GENERAL INFO

Title: 000290002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15ClO2S
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: -1664.14036211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7846 -0.9112 -0.7665 4.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7163 -138.9309 -141.0532 6.9199 10.6849 1.0248

JOB |

Energies

Energy Value Units
SCF Done: -1664.14042156 Eh
Zero-point correction 0.272143 Eh
Thermal correction to Energy 0.291806 Eh
Thermal correction to Enthalpy 0.292750 Eh
Thermal correction to Gibbs Free Energy 0.220883 Eh
Sum of electronic and zero-point Energies -1663.868279 Eh
Sum of electronic and thermal Energies -1663.848616 Eh
Sum of electronic and thermal Enthalpies -1663.847671 Eh
Sum of electronic and thermal Free Energies -1663.919538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8178 0.9818 -0.3704 4.9308

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5889 -138.9458 -140.2560 -11.8920 2.2686 -1.6341

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