GENERAL INFO

Title: 000275535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O3S
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: -1320.36000691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4036 -0.4578 3.4957 4.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2698 -134.2883 -137.9780 -18.5240 24.1903 4.0905

JOB |

Energies

Energy Value Units
SCF Done: -1320.35999825 Eh
Zero-point correction 0.333023 Eh
Thermal correction to Energy 0.355190 Eh
Thermal correction to Enthalpy 0.356134 Eh
Thermal correction to Gibbs Free Energy 0.279322 Eh
Sum of electronic and zero-point Energies -1320.026975 Eh
Sum of electronic and thermal Energies -1320.004808 Eh
Sum of electronic and thermal Enthalpies -1320.003864 Eh
Sum of electronic and thermal Free Energies -1320.080676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5273 1.0529 3.2338 4.8998

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5390 -135.5193 -134.7185 -22.8140 -19.2125 -3.7386

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