GENERAL INFO

Title: 000189246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19ClOS3
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: -2120.91864767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3576 1.1885 0.0579 2.6408

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7039 -128.6329 -117.2147 1.2666 13.0498 0.1411

JOB |

Energies

Energy Value Units
SCF Done: -2120.91858596 Eh
Zero-point correction 0.272888 Eh
Thermal correction to Energy 0.292720 Eh
Thermal correction to Enthalpy 0.293664 Eh
Thermal correction to Gibbs Free Energy 0.219101 Eh
Sum of electronic and zero-point Energies -2120.645698 Eh
Sum of electronic and thermal Energies -2120.625866 Eh
Sum of electronic and thermal Enthalpies -2120.624922 Eh
Sum of electronic and thermal Free Energies -2120.699485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0856 1.6195 0.0261 2.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1018 -128.9779 -114.9894 -2.5327 9.4320 3.2541

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