GENERAL INFO

Title: 000261146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O6S
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: -1199.68062884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5198 -3.8891 -4.6236 6.5462

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1582 -104.3893 -107.9670 9.4249 -14.6761 -1.3547

JOB |

Energies

Energy Value Units
SCF Done: -1199.68055235 Eh
Zero-point correction 0.231727 Eh
Thermal correction to Energy 0.247859 Eh
Thermal correction to Enthalpy 0.248803 Eh
Thermal correction to Gibbs Free Energy 0.186764 Eh
Sum of electronic and zero-point Energies -1199.448825 Eh
Sum of electronic and thermal Energies -1199.432693 Eh
Sum of electronic and thermal Enthalpies -1199.431749 Eh
Sum of electronic and thermal Free Energies -1199.493788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2142 -4.7170 1.6854 6.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9295 -105.7723 -101.1606 -3.9974 -15.7070 -2.8835

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