GENERAL INFO

Title: 000224097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClO2S
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: -1508.21925815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8770 0.1710 0.5465 8.8955

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5848 -101.6392 -121.7264 2.8974 2.0627 -0.1392

JOB |

Energies

Energy Value Units
SCF Done: -1508.21923420 Eh
Zero-point correction 0.182646 Eh
Thermal correction to Energy 0.197320 Eh
Thermal correction to Enthalpy 0.198264 Eh
Thermal correction to Gibbs Free Energy 0.139540 Eh
Sum of electronic and zero-point Energies -1508.036588 Eh
Sum of electronic and thermal Energies -1508.021914 Eh
Sum of electronic and thermal Enthalpies -1508.020970 Eh
Sum of electronic and thermal Free Energies -1508.079694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8946 0.1182 -0.0889 8.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7092 -101.6155 -121.5215 -2.3782 0.1912 0.5884

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