GENERAL INFO

Title: 000237724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144284
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: -1128.89075258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8444 -1.0710 0.7920 1.5771

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1190 -114.6709 -106.4761 -28.3326 8.0385 0.1384

JOB |

Energies

Energy Value Units
SCF Done: -1128.89075052 Eh
Zero-point correction 0.283614 Eh
Thermal correction to Energy 0.301069 Eh
Thermal correction to Enthalpy 0.302013 Eh
Thermal correction to Gibbs Free Energy 0.234219 Eh
Sum of electronic and zero-point Energies -1128.607137 Eh
Sum of electronic and thermal Energies -1128.589682 Eh
Sum of electronic and thermal Enthalpies -1128.588738 Eh
Sum of electronic and thermal Free Energies -1128.656532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8294 -1.2161 -0.5641 1.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5939 -115.1670 -106.6835 28.6660 2.4484 1.7914

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