GENERAL INFO

Title: 000250600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28O4S
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: -1400.23002408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4239 -0.7593 -1.8129 2.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1357 -154.2830 -146.8293 -5.6865 8.6189 2.3740

JOB |

Energies

Energy Value Units
SCF Done: -1400.22989309 Eh
Zero-point correction 0.428116 Eh
Thermal correction to Energy 0.454444 Eh
Thermal correction to Enthalpy 0.455388 Eh
Thermal correction to Gibbs Free Energy 0.365676 Eh
Sum of electronic and zero-point Energies -1399.801777 Eh
Sum of electronic and thermal Energies -1399.775450 Eh
Sum of electronic and thermal Enthalpies -1399.774505 Eh
Sum of electronic and thermal Free Energies -1399.864217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3988 -0.2927 1.9627 2.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8833 -154.8039 -146.3654 7.9214 6.4445 0.2185

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