GENERAL INFO

Title: 000285307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8O5S
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: -930.558867572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4050 2.6289 0.1059 6.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2048 -66.2156 -69.9688 3.0133 -1.0314 0.6980

JOB |

Energies

Energy Value Units
SCF Done: -930.558823209 Eh
Zero-point correction 0.124996 Eh
Thermal correction to Energy 0.137339 Eh
Thermal correction to Enthalpy 0.138283 Eh
Thermal correction to Gibbs Free Energy 0.087034 Eh
Sum of electronic and zero-point Energies -930.433827 Eh
Sum of electronic and thermal Energies -930.421484 Eh
Sum of electronic and thermal Enthalpies -930.420540 Eh
Sum of electronic and thermal Free Energies -930.471789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5576 1.7322 1.3944 6.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8170 -66.0846 -69.7126 -1.3426 -1.8984 1.4891

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