GENERAL INFO

Title: 000085233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -932.857973729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.6303 0.0000 4.6303

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7885 -82.0628 -70.5306 0.0001 0.0183 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -932.857973731 Eh
Zero-point correction 0.156797 Eh
Thermal correction to Energy 0.170874 Eh
Thermal correction to Enthalpy 0.171818 Eh
Thermal correction to Gibbs Free Energy 0.112026 Eh
Sum of electronic and zero-point Energies -932.701177 Eh
Sum of electronic and thermal Energies -932.687100 Eh
Sum of electronic and thermal Enthalpies -932.686156 Eh
Sum of electronic and thermal Free Energies -932.745947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.6303 0.0000 4.6303

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7885 -81.7502 -70.5306 0.0000 0.0118 0.0000

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