GENERAL INFO

Title: 000100851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -705.282597476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9839 1.0003 2.3224 2.7133

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7956 -47.2899 -48.7892 -0.0578 -1.1816 -4.0406

JOB |

Energies

Energy Value Units
SCF Done: -705.282568687 Eh
Zero-point correction 0.116346 Eh
Thermal correction to Energy 0.125395 Eh
Thermal correction to Enthalpy 0.126339 Eh
Thermal correction to Gibbs Free Energy 0.082082 Eh
Sum of electronic and zero-point Energies -705.166223 Eh
Sum of electronic and thermal Energies -705.157174 Eh
Sum of electronic and thermal Enthalpies -705.156230 Eh
Sum of electronic and thermal Free Energies -705.200487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1543 -1.2785 2.0961 2.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5368 -44.2542 -51.7570 -0.6227 -2.2263 2.1380

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