GENERAL INFO

Title: 000287433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O4S
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: -1241.92921280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7490 3.3767 -2.6260 6.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5061 -131.6982 -118.9155 -28.6704 -5.0305 2.2380

JOB |

Energies

Energy Value Units
SCF Done: -1241.92922760 Eh
Zero-point correction 0.292730 Eh
Thermal correction to Energy 0.311853 Eh
Thermal correction to Enthalpy 0.312797 Eh
Thermal correction to Gibbs Free Energy 0.241446 Eh
Sum of electronic and zero-point Energies -1241.636498 Eh
Sum of electronic and thermal Energies -1241.617375 Eh
Sum of electronic and thermal Enthalpies -1241.616430 Eh
Sum of electronic and thermal Free Energies -1241.687781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7297 -3.4590 -2.5529 6.3916

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2348 -130.2083 -118.6774 -29.2981 5.3068 -1.8136

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