GENERAL INFO

Title: 000268920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20O2S
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: -1321.30516336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3441 -1.0544 2.2449 2.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4751 -138.0173 -139.5483 -9.4524 -1.9256 -2.0071

JOB |

Energies

Energy Value Units
SCF Done: -1321.30515676 Eh
Zero-point correction 0.341615 Eh
Thermal correction to Energy 0.364326 Eh
Thermal correction to Enthalpy 0.365270 Eh
Thermal correction to Gibbs Free Energy 0.288331 Eh
Sum of electronic and zero-point Energies -1320.963541 Eh
Sum of electronic and thermal Energies -1320.940831 Eh
Sum of electronic and thermal Enthalpies -1320.939886 Eh
Sum of electronic and thermal Free Energies -1321.016826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2833 -0.6553 -2.4003 2.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7171 -138.4048 -139.2170 9.9879 0.3691 2.4765

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