GENERAL INFO

Title: 000021886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 1 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: -669.369853046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6778 -0.9615 0.5729 1.3085

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0546 -55.6801 -51.6948 -1.7878 -0.1923 -2.3298

JOB |

Energies

Energy Value Units
SCF Done: -669.369852652 Eh
Zero-point correction 0.142029 Eh
Thermal correction to Energy 0.150040 Eh
Thermal correction to Enthalpy 0.150984 Eh
Thermal correction to Gibbs Free Energy 0.110021 Eh
Sum of electronic and zero-point Energies -669.227823 Eh
Sum of electronic and thermal Energies -669.219813 Eh
Sum of electronic and thermal Enthalpies -669.218869 Eh
Sum of electronic and thermal Free Energies -669.259832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6137 0.9756 0.6189 1.3082

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6067 -55.1651 -51.3441 -3.1403 0.6021 1.9806

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