GENERAL INFO

Title: 000013859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -819.567880450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9320 -2.3263 -2.5211 6.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3193 -61.9779 -59.9425 1.1372 4.7243 -1.9777

JOB |

Energies

Energy Value Units
SCF Done: -819.567856958 Eh
Zero-point correction 0.147640 Eh
Thermal correction to Energy 0.158079 Eh
Thermal correction to Enthalpy 0.159024 Eh
Thermal correction to Gibbs Free Energy 0.112480 Eh
Sum of electronic and zero-point Energies -819.420217 Eh
Sum of electronic and thermal Energies -819.409778 Eh
Sum of electronic and thermal Enthalpies -819.408833 Eh
Sum of electronic and thermal Free Energies -819.455377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9232 2.3239 2.5402 6.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6807 -61.8748 -60.2983 -0.5841 -4.8347 -1.7926

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