GENERAL INFO

Title: 000118073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 3 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: -857.745425950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9924 -0.1593 1.8990 2.1486

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7982 -59.0734 -75.4260 4.2976 -3.9479 0.7863

JOB |

Energies

Energy Value Units
SCF Done: -857.745432623 Eh
Zero-point correction 0.153437 Eh
Thermal correction to Energy 0.165880 Eh
Thermal correction to Enthalpy 0.166824 Eh
Thermal correction to Gibbs Free Energy 0.112191 Eh
Sum of electronic and zero-point Energies -857.591996 Eh
Sum of electronic and thermal Energies -857.579553 Eh
Sum of electronic and thermal Enthalpies -857.578608 Eh
Sum of electronic and thermal Free Energies -857.633242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9999 -0.0430 -1.9010 2.1484

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5795 -60.1518 -75.6880 -3.1999 4.5889 -1.5642

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