GENERAL INFO

Title: 000292861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15ClN2O2S
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: -1773.57287442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1330 0.9693 0.2657 1.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8855 -158.0039 -134.7590 -3.0768 -0.2687 -3.5855

JOB |

Energies

Energy Value Units
SCF Done: -1773.57275941 Eh
Zero-point correction 0.283138 Eh
Thermal correction to Energy 0.303602 Eh
Thermal correction to Enthalpy 0.304546 Eh
Thermal correction to Gibbs Free Energy 0.232961 Eh
Sum of electronic and zero-point Energies -1773.289621 Eh
Sum of electronic and thermal Energies -1773.269157 Eh
Sum of electronic and thermal Enthalpies -1773.268213 Eh
Sum of electronic and thermal Free Energies -1773.339798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2197 -0.4001 0.9060 1.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9400 -135.7975 -157.6894 -1.1450 -0.7755 5.1085

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