GENERAL INFO

Title: 000055672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36965
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: -744.527060899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9786 2.8983 -0.7776 3.1564

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4664 -61.8430 -56.6285 3.7859 -0.9013 1.5647

JOB |

Energies

Energy Value Units
SCF Done: -744.527060214 Eh
Zero-point correction 0.144434 Eh
Thermal correction to Energy 0.154920 Eh
Thermal correction to Enthalpy 0.155864 Eh
Thermal correction to Gibbs Free Energy 0.106276 Eh
Sum of electronic and zero-point Energies -744.382626 Eh
Sum of electronic and thermal Energies -744.372140 Eh
Sum of electronic and thermal Enthalpies -744.371196 Eh
Sum of electronic and thermal Free Energies -744.420785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9701 3.0037 0.0019 3.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6297 -61.9108 -56.1965 -4.0689 0.0266 0.0520

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