GENERAL INFO

Title: 000125117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 O 6 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: -1235.13703867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4552 1.6836 0.2161 6.6747

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3761 -105.0574 -102.9233 -12.3328 -1.0869 -2.1439

JOB |

Energies

Energy Value Units
SCF Done: -1235.13707763 Eh
Zero-point correction 0.185486 Eh
Thermal correction to Energy 0.202219 Eh
Thermal correction to Enthalpy 0.203163 Eh
Thermal correction to Gibbs Free Energy 0.139020 Eh
Sum of electronic and zero-point Energies -1234.951591 Eh
Sum of electronic and thermal Energies -1234.934859 Eh
Sum of electronic and thermal Enthalpies -1234.933915 Eh
Sum of electronic and thermal Free Energies -1234.998058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4587 1.4173 0.9082 6.6744

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6899 -102.9029 -104.6559 -9.8719 -4.9050 -2.3810

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