GENERAL INFO

Title: 000081659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -744.534197368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2548 -0.2508 -0.0123 0.3577

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5478 -62.4936 -56.0554 -6.0046 -0.0330 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -744.534199268 Eh
Zero-point correction 0.144818 Eh
Thermal correction to Energy 0.155293 Eh
Thermal correction to Enthalpy 0.156238 Eh
Thermal correction to Gibbs Free Energy 0.106478 Eh
Sum of electronic and zero-point Energies -744.389382 Eh
Sum of electronic and thermal Energies -744.378906 Eh
Sum of electronic and thermal Enthalpies -744.377962 Eh
Sum of electronic and thermal Free Energies -744.427721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2527 0.2529 0.0114 0.3577

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7739 -62.3526 -56.0555 6.1027 0.0126 0.0245

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