GENERAL INFO

Title: 000029346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -861.088432587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1021 0.2594 -1.3151 3.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6011 -75.8458 -73.7585 -2.8812 3.3390 -1.0818

JOB |

Energies

Energy Value Units
SCF Done: -861.088423789 Eh
Zero-point correction 0.207212 Eh
Thermal correction to Energy 0.219226 Eh
Thermal correction to Enthalpy 0.220170 Eh
Thermal correction to Gibbs Free Energy 0.166803 Eh
Sum of electronic and zero-point Energies -860.881212 Eh
Sum of electronic and thermal Energies -860.869198 Eh
Sum of electronic and thermal Enthalpies -860.868253 Eh
Sum of electronic and thermal Free Energies -860.921621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1323 -0.0238 1.2680 3.3793

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7654 -75.2880 -73.8660 2.5195 2.7947 1.4506

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