GENERAL INFO

Title: 000086446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 O 4 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: -1241.91751404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7598 -5.0783 3.2974 6.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5543 -118.7804 -124.1460 -3.8248 5.5284 12.1636

JOB |

Energies

Energy Value Units
SCF Done: -1241.91751033 Eh
Zero-point correction 0.289456 Eh
Thermal correction to Energy 0.309673 Eh
Thermal correction to Enthalpy 0.310617 Eh
Thermal correction to Gibbs Free Energy 0.238882 Eh
Sum of electronic and zero-point Energies -1241.628054 Eh
Sum of electronic and thermal Energies -1241.607838 Eh
Sum of electronic and thermal Enthalpies -1241.606894 Eh
Sum of electronic and thermal Free Energies -1241.678628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2912 4.5590 -3.5585 6.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6507 -117.0116 -128.2326 2.2635 -4.0052 12.3952

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