GENERAL INFO

Title: 000277553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O3S
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: -1128.75125500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8792 -5.9807 -1.3686 6.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3537 -118.1675 -114.6304 3.2079 8.9781 -12.5125

JOB |

Energies

Energy Value Units
SCF Done: -1128.75125198 Eh
Zero-point correction 0.278427 Eh
Thermal correction to Energy 0.297535 Eh
Thermal correction to Enthalpy 0.298479 Eh
Thermal correction to Gibbs Free Energy 0.230090 Eh
Sum of electronic and zero-point Energies -1128.472825 Eh
Sum of electronic and thermal Energies -1128.453717 Eh
Sum of electronic and thermal Enthalpies -1128.452773 Eh
Sum of electronic and thermal Free Energies -1128.521162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6309 6.0749 -1.4511 6.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1606 -116.9561 -114.9922 4.4452 -9.6819 11.9553

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