GENERAL INFO

Title: 000214010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O4S
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: -933.864190120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1579 0.0026 -0.0016 6.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5146 -65.8115 -73.6574 -0.0142 0.0100 -11.8728

JOB |

Energies

Energy Value Units
SCF Done: -933.864186471 Eh
Zero-point correction 0.179284 Eh
Thermal correction to Energy 0.192642 Eh
Thermal correction to Enthalpy 0.193586 Eh
Thermal correction to Gibbs Free Energy 0.137735 Eh
Sum of electronic and zero-point Energies -933.684902 Eh
Sum of electronic and thermal Energies -933.671545 Eh
Sum of electronic and thermal Enthalpies -933.670600 Eh
Sum of electronic and thermal Free Energies -933.726452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1585 0.0003 -0.0008 6.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2709 -57.8622 -81.6068 -0.0005 0.0015 -3.9238

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