GENERAL INFO

Title: 000186108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Cl 1 O 1 S 2
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: -1909.66981517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2668 3.1590 -1.6412 4.8317

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1948 -131.3340 -133.3498 2.9871 -1.4851 9.1981

JOB |

Energies

Energy Value Units
SCF Done: -1909.66970144 Eh
Zero-point correction 0.235768 Eh
Thermal correction to Energy 0.254325 Eh
Thermal correction to Enthalpy 0.255270 Eh
Thermal correction to Gibbs Free Energy 0.181890 Eh
Sum of electronic and zero-point Energies -1909.433933 Eh
Sum of electronic and thermal Energies -1909.415376 Eh
Sum of electronic and thermal Enthalpies -1909.414432 Eh
Sum of electronic and thermal Free Energies -1909.487812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1936 -3.5964 0.4600 4.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8632 -137.3930 -126.3054 -5.5284 0.3062 6.4841

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