GENERAL INFO

Title: 000141228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 O 2 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: -824.193559075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5980 -1.2258 1.3787 1.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8443 -70.4930 -71.4031 0.9221 0.0374 5.6544

JOB |

Energies

Energy Value Units
SCF Done: -824.193551529 Eh
Zero-point correction 0.221810 Eh
Thermal correction to Energy 0.235991 Eh
Thermal correction to Enthalpy 0.236935 Eh
Thermal correction to Gibbs Free Energy 0.178781 Eh
Sum of electronic and zero-point Energies -823.971741 Eh
Sum of electronic and thermal Energies -823.957561 Eh
Sum of electronic and thermal Enthalpies -823.956616 Eh
Sum of electronic and thermal Free Energies -824.014770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5810 1.2416 1.3718 1.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6884 -70.3864 -71.2511 0.5664 -0.2539 -5.5005

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