GENERAL INFO

Title: 000079807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 O 3 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: -780.317318224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0679 0.9237 1.0574 3.3739

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7947 -54.8246 -59.1665 0.5990 3.4146 -2.4155

JOB |

Energies

Energy Value Units
SCF Done: -780.317339698 Eh
Zero-point correction 0.121902 Eh
Thermal correction to Energy 0.130377 Eh
Thermal correction to Enthalpy 0.131322 Eh
Thermal correction to Gibbs Free Energy 0.088397 Eh
Sum of electronic and zero-point Energies -780.195438 Eh
Sum of electronic and thermal Energies -780.186962 Eh
Sum of electronic and thermal Enthalpies -780.186018 Eh
Sum of electronic and thermal Free Energies -780.228943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2291 -0.3808 -0.9017 3.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6459 -54.1622 -59.0122 -0.3401 -4.0798 -1.2323

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