GENERAL INFO

Title: 000251569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154912
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: -1508.33315844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9514 2.6368 0.0596 4.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0748 -120.2926 -118.1242 -4.8785 -0.3106 0.1235

JOB |

Energies

Energy Value Units
SCF Done: -1508.33321270 Eh
Zero-point correction 0.181114 Eh
Thermal correction to Energy 0.196078 Eh
Thermal correction to Enthalpy 0.197022 Eh
Thermal correction to Gibbs Free Energy 0.136633 Eh
Sum of electronic and zero-point Energies -1508.152099 Eh
Sum of electronic and thermal Energies -1508.137135 Eh
Sum of electronic and thermal Enthalpies -1508.136190 Eh
Sum of electronic and thermal Free Energies -1508.196580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6045 3.0951 0.0055 4.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9359 -119.5667 -118.1325 -7.9647 -0.0009 -0.0096

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