GENERAL INFO

Title: 000271378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24O4S
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: -1397.87827287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7031 -0.0437 -1.8374 1.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4335 -136.3594 -146.5732 -5.3691 6.4164 -9.5103

JOB |

Energies

Energy Value Units
SCF Done: -1397.87819170 Eh
Zero-point correction 0.388732 Eh
Thermal correction to Energy 0.410084 Eh
Thermal correction to Enthalpy 0.411028 Eh
Thermal correction to Gibbs Free Energy 0.336237 Eh
Sum of electronic and zero-point Energies -1397.489460 Eh
Sum of electronic and thermal Energies -1397.468108 Eh
Sum of electronic and thermal Enthalpies -1397.467164 Eh
Sum of electronic and thermal Free Energies -1397.541954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7110 0.6071 1.7320 1.9682

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3966 -143.0976 -138.4701 2.8013 -6.9048 -11.1383

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