GENERAL INFO

Title: 000068686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1432.25555535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8148 -0.1275 1.3211 3.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8419 -94.1717 -106.0472 -7.4655 0.1987 2.9182

JOB |

Energies

Energy Value Units
SCF Done: -1432.25551934 Eh
Zero-point correction 0.170544 Eh
Thermal correction to Energy 0.184982 Eh
Thermal correction to Enthalpy 0.185926 Eh
Thermal correction to Gibbs Free Energy 0.126259 Eh
Sum of electronic and zero-point Energies -1432.084975 Eh
Sum of electronic and thermal Energies -1432.070538 Eh
Sum of electronic and thermal Enthalpies -1432.069593 Eh
Sum of electronic and thermal Free Energies -1432.129260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8415 0.1628 -1.2595 3.1124

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5379 -94.4645 -104.9166 7.3103 0.8348 4.5502

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