GENERAL INFO

Title: 000283800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H6O2S
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: -665.932013160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5831 2.7240 1.7352 4.8239

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0026 -43.6462 -44.3303 0.4531 4.8353 2.4304

JOB |

Energies

Energy Value Units
SCF Done: -665.931987636 Eh
Zero-point correction 0.089752 Eh
Thermal correction to Energy 0.096198 Eh
Thermal correction to Enthalpy 0.097142 Eh
Thermal correction to Gibbs Free Energy 0.059161 Eh
Sum of electronic and zero-point Energies -665.842236 Eh
Sum of electronic and thermal Energies -665.835790 Eh
Sum of electronic and thermal Enthalpies -665.834845 Eh
Sum of electronic and thermal Free Energies -665.872827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3511 2.7701 -2.0898 4.8240

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4102 -44.3831 -43.6123 0.8215 5.0428 -1.6363

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