GENERAL INFO

Title: 000092636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59841
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: -669.355061894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0552 1.9297 2.7951 4.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2877 -51.8309 -50.1581 -5.5707 -0.0600 -0.4524

JOB |

Energies

Energy Value Units
SCF Done: -669.355013402 Eh
Zero-point correction 0.138851 Eh
Thermal correction to Energy 0.148522 Eh
Thermal correction to Enthalpy 0.149466 Eh
Thermal correction to Gibbs Free Energy 0.102954 Eh
Sum of electronic and zero-point Energies -669.216163 Eh
Sum of electronic and thermal Energies -669.206491 Eh
Sum of electronic and thermal Enthalpies -669.205547 Eh
Sum of electronic and thermal Free Energies -669.252059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8532 1.5323 3.2216 4.5681

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2866 -52.3269 -50.1483 -6.0791 -1.8197 -1.1730

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