GENERAL INFO

Title: 000097920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 O 4 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: -895.816831513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6988 -3.3822 -1.4556 4.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5062 -62.2500 -74.6798 -10.8117 4.3945 -0.9545

JOB |

Energies

Energy Value Units
SCF Done: -895.816862681 Eh
Zero-point correction 0.171627 Eh
Thermal correction to Energy 0.185304 Eh
Thermal correction to Enthalpy 0.186248 Eh
Thermal correction to Gibbs Free Energy 0.130256 Eh
Sum of electronic and zero-point Energies -895.645236 Eh
Sum of electronic and thermal Energies -895.631559 Eh
Sum of electronic and thermal Enthalpies -895.630615 Eh
Sum of electronic and thermal Free Energies -895.686607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6003 -3.6319 0.9426 4.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9890 -63.2971 -74.0624 9.3599 6.2807 2.4163

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