GENERAL INFO

Title: 000294785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16ClNO3S
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: -1794.41089391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9425 -6.0708 0.4282 6.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9080 -174.4747 -148.1225 13.1153 6.7988 8.2990

JOB |

Energies

Energy Value Units
SCF Done: -1794.41089982 Eh
Zero-point correction 0.289530 Eh
Thermal correction to Energy 0.310991 Eh
Thermal correction to Enthalpy 0.311936 Eh
Thermal correction to Gibbs Free Energy 0.236736 Eh
Sum of electronic and zero-point Energies -1794.121370 Eh
Sum of electronic and thermal Energies -1794.099908 Eh
Sum of electronic and thermal Enthalpies -1794.098964 Eh
Sum of electronic and thermal Free Energies -1794.174164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5446 5.0041 -0.0632 6.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2447 -164.8121 -147.0195 -24.5208 -5.0208 9.2994

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