GENERAL INFO

Title: 000122398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 O 3 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: -937.401495209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0089 0.3931 -1.2299 3.2742

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1265 -84.1644 -82.2732 4.4094 -2.0912 -2.3071

JOB |

Energies

Energy Value Units
SCF Done: -937.401490639 Eh
Zero-point correction 0.229364 Eh
Thermal correction to Energy 0.245431 Eh
Thermal correction to Enthalpy 0.246375 Eh
Thermal correction to Gibbs Free Energy 0.182302 Eh
Sum of electronic and zero-point Energies -937.172126 Eh
Sum of electronic and thermal Energies -937.156060 Eh
Sum of electronic and thermal Enthalpies -937.155115 Eh
Sum of electronic and thermal Free Energies -937.219188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0231 -0.3985 1.1928 3.2743

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7699 -84.2108 -82.1347 -4.5880 2.5679 -2.1649

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