GENERAL INFO

Title: 000074192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 1 O 2 S 1
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: -1470.14717741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5038 -0.4556 -0.2041 8.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1783 -109.3652 -105.9804 -1.5750 -0.8498 -7.9795

JOB |

Energies

Energy Value Units
SCF Done: -1470.14719033 Eh
Zero-point correction 0.176093 Eh
Thermal correction to Energy 0.190713 Eh
Thermal correction to Enthalpy 0.191658 Eh
Thermal correction to Gibbs Free Energy 0.132365 Eh
Sum of electronic and zero-point Energies -1469.971098 Eh
Sum of electronic and thermal Energies -1469.956477 Eh
Sum of electronic and thermal Enthalpies -1469.955533 Eh
Sum of electronic and thermal Free Energies -1470.014825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5181 0.0309 -0.0627 8.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2652 -100.8820 -114.3082 0.3070 0.2094 4.5036

Report data Creative Commons License
This HTML file Creative Commons License