GENERAL INFO

Title: 000010585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -933.659701762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4377 3.7034 0.0350 4.4338

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9795 -88.4709 -76.7555 2.7994 0.0686 -0.0706

JOB |

Energies

Energy Value Units
SCF Done: -933.659698755 Eh
Zero-point correction 0.164469 Eh
Thermal correction to Energy 0.177434 Eh
Thermal correction to Enthalpy 0.178378 Eh
Thermal correction to Gibbs Free Energy 0.122339 Eh
Sum of electronic and zero-point Energies -933.495230 Eh
Sum of electronic and thermal Energies -933.482265 Eh
Sum of electronic and thermal Enthalpies -933.481321 Eh
Sum of electronic and thermal Free Energies -933.537360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4604 3.6882 -0.0499 4.4338

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7923 -87.6944 -76.7588 1.8185 -0.0125 0.1971

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