GENERAL INFO

Title: 000087692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 O 2 S 1
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: -1167.92447065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4468 -2.2747 2.1950 3.4764

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9322 -115.2536 -119.0032 -6.0375 -7.8302 -4.0647

JOB |

Energies

Energy Value Units
SCF Done: -1167.92444589 Eh
Zero-point correction 0.294109 Eh
Thermal correction to Energy 0.314701 Eh
Thermal correction to Enthalpy 0.315645 Eh
Thermal correction to Gibbs Free Energy 0.243591 Eh
Sum of electronic and zero-point Energies -1167.630337 Eh
Sum of electronic and thermal Energies -1167.609745 Eh
Sum of electronic and thermal Enthalpies -1167.608801 Eh
Sum of electronic and thermal Free Energies -1167.680854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5518 2.2237 -2.1756 3.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4685 -118.5937 -115.9483 7.5220 5.6168 -4.5281

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