GENERAL INFO

Title: 000284354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19ClO3S
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: -1779.57279931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9759 -0.5760 -3.1980 5.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0952 -136.8739 -165.6283 -1.1464 3.5820 -2.2661

JOB |

Energies

Energy Value Units
SCF Done: -1779.57283737 Eh
Zero-point correction 0.320746 Eh
Thermal correction to Energy 0.345414 Eh
Thermal correction to Enthalpy 0.346359 Eh
Thermal correction to Gibbs Free Energy 0.262364 Eh
Sum of electronic and zero-point Energies -1779.252091 Eh
Sum of electronic and thermal Energies -1779.227423 Eh
Sum of electronic and thermal Enthalpies -1779.226479 Eh
Sum of electronic and thermal Free Energies -1779.310473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8873 0.0145 -3.3798 5.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7696 -136.9837 -164.7068 -2.0417 -6.1275 -2.6417

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