GENERAL INFO

Title: 000066560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -1392.84581925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7892 -3.0363 -0.2599 7.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0799 -84.7379 -104.4778 -5.6471 -0.9285 -0.5438

JOB |

Energies

Energy Value Units
SCF Done: -1392.84574833 Eh
Zero-point correction 0.142851 Eh
Thermal correction to Energy 0.155324 Eh
Thermal correction to Enthalpy 0.156268 Eh
Thermal correction to Gibbs Free Energy 0.102958 Eh
Sum of electronic and zero-point Energies -1392.702897 Eh
Sum of electronic and thermal Energies -1392.690424 Eh
Sum of electronic and thermal Enthalpies -1392.689480 Eh
Sum of electronic and thermal Free Energies -1392.742791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1211 2.1075 0.4800 7.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2941 -83.3338 -104.1478 -1.6108 0.3332 2.2027

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