GENERAL INFO

Title: 000275644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21ClO3S
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: -1818.84505581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5570 -2.5417 -4.4524 5.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7569 -156.0384 -162.1872 17.3024 1.1085 -1.1776

JOB |

Energies

Energy Value Units
SCF Done: -1818.84500726 Eh
Zero-point correction 0.353709 Eh
Thermal correction to Energy 0.376579 Eh
Thermal correction to Enthalpy 0.377524 Eh
Thermal correction to Gibbs Free Energy 0.299283 Eh
Sum of electronic and zero-point Energies -1818.491299 Eh
Sum of electronic and thermal Energies -1818.468428 Eh
Sum of electronic and thermal Enthalpies -1818.467484 Eh
Sum of electronic and thermal Free Energies -1818.545724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1426 2.4215 -4.4073 5.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9783 -164.1214 -160.6591 1.9806 -3.5235 0.3313

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