GENERAL INFO

Title: 000268053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26O3S
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: -1323.95688105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5171 1.8121 4.5660 5.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3467 -152.0033 -141.5510 0.9018 14.0386 -5.0475

JOB |

Energies

Energy Value Units
SCF Done: -1323.95684548 Eh
Zero-point correction 0.403769 Eh
Thermal correction to Energy 0.426646 Eh
Thermal correction to Enthalpy 0.427590 Eh
Thermal correction to Gibbs Free Energy 0.350470 Eh
Sum of electronic and zero-point Energies -1323.553076 Eh
Sum of electronic and thermal Energies -1323.530199 Eh
Sum of electronic and thermal Enthalpies -1323.529255 Eh
Sum of electronic and thermal Free Energies -1323.606376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4399 -1.8838 4.5618 5.1412

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7615 -152.1956 -142.2324 0.8630 -14.8614 5.3369

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