GENERAL INFO

Title: 000251045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O4S
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: -1203.86846554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7566 -1.9968 3.9016 4.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6163 -119.0580 -119.1922 2.5003 -14.2146 3.2151

JOB |

Energies

Energy Value Units
SCF Done: -1203.86845105 Eh
Zero-point correction 0.285701 Eh
Thermal correction to Energy 0.305746 Eh
Thermal correction to Enthalpy 0.306690 Eh
Thermal correction to Gibbs Free Energy 0.234546 Eh
Sum of electronic and zero-point Energies -1203.582750 Eh
Sum of electronic and thermal Energies -1203.562705 Eh
Sum of electronic and thermal Enthalpies -1203.561761 Eh
Sum of electronic and thermal Free Energies -1203.633905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5420 2.0905 3.8882 4.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8793 -118.4323 -118.7529 4.2837 13.6574 -1.9159

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