GENERAL INFO

Title: 000287730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O3S
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: -1279.67570554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6131 0.7436 -3.5305 5.1061

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9547 -132.9831 -139.5745 -5.3590 16.0925 0.1668

JOB |

Energies

Energy Value Units
SCF Done: -1279.67565035 Eh
Zero-point correction 0.279991 Eh
Thermal correction to Energy 0.298836 Eh
Thermal correction to Enthalpy 0.299781 Eh
Thermal correction to Gibbs Free Energy 0.230689 Eh
Sum of electronic and zero-point Energies -1279.395659 Eh
Sum of electronic and thermal Energies -1279.376814 Eh
Sum of electronic and thermal Enthalpies -1279.375870 Eh
Sum of electronic and thermal Free Energies -1279.444961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4104 -3.6464 -1.0707 5.1062

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6236 -134.5841 -133.9532 -19.8299 -3.9861 -1.5063

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