GENERAL INFO

Title: 000272728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O2S
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: -861.070505086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4835 3.3196 3.0132 4.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1739 -77.6234 -75.7444 -0.2883 1.1543 -0.6169

JOB |

Energies

Energy Value Units
SCF Done: -861.070430970 Eh
Zero-point correction 0.211506 Eh
Thermal correction to Energy 0.222153 Eh
Thermal correction to Enthalpy 0.223097 Eh
Thermal correction to Gibbs Free Energy 0.176002 Eh
Sum of electronic and zero-point Energies -860.858925 Eh
Sum of electronic and thermal Energies -860.848278 Eh
Sum of electronic and thermal Enthalpies -860.847334 Eh
Sum of electronic and thermal Free Energies -860.894429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3415 3.2325 -3.1703 4.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2935 -77.8055 -74.9452 0.4931 0.9885 0.5140

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