GENERAL INFO

Title: 000145563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -668.000740872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0287 3.9594 -1.2052 4.2647

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9108 -55.8827 -50.1398 -5.1046 -1.0856 3.1001

JOB |

Energies

Energy Value Units
SCF Done: -668.000746999 Eh
Zero-point correction 0.114163 Eh
Thermal correction to Energy 0.123769 Eh
Thermal correction to Enthalpy 0.124714 Eh
Thermal correction to Gibbs Free Energy 0.078949 Eh
Sum of electronic and zero-point Energies -667.886584 Eh
Sum of electronic and thermal Energies -667.876978 Eh
Sum of electronic and thermal Enthalpies -667.876033 Eh
Sum of electronic and thermal Free Energies -667.921798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0338 -3.8314 -1.5618 4.2647

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1870 -54.5623 -50.8943 -5.4735 0.5559 -3.7364

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