GENERAL INFO

Title: 000289895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25ClO3S
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: -1745.12333845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4163 -2.2875 -1.3475 3.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0379 -164.2405 -145.4775 -12.8580 2.2551 4.7727

JOB |

Energies

Energy Value Units
SCF Done: -1745.12334683 Eh
Zero-point correction 0.385020 Eh
Thermal correction to Energy 0.409602 Eh
Thermal correction to Enthalpy 0.410546 Eh
Thermal correction to Gibbs Free Energy 0.328095 Eh
Sum of electronic and zero-point Energies -1744.738327 Eh
Sum of electronic and thermal Energies -1744.713745 Eh
Sum of electronic and thermal Enthalpies -1744.712801 Eh
Sum of electronic and thermal Free Energies -1744.795252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3884 2.3186 1.3444 3.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7615 -163.8731 -145.2342 13.9144 -1.9530 4.9774

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