GENERAL INFO

Title: 000097312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 2 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: -935.995444992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2803 -0.5504 -0.3159 1.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7303 -84.7985 -84.2582 1.9754 -2.6389 0.3695

JOB |

Energies

Energy Value Units
SCF Done: -935.995425931 Eh
Zero-point correction 0.196458 Eh
Thermal correction to Energy 0.209991 Eh
Thermal correction to Enthalpy 0.210935 Eh
Thermal correction to Gibbs Free Energy 0.153734 Eh
Sum of electronic and zero-point Energies -935.798968 Eh
Sum of electronic and thermal Energies -935.785435 Eh
Sum of electronic and thermal Enthalpies -935.784491 Eh
Sum of electronic and thermal Free Energies -935.841692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2902 -0.1166 0.6033 1.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6387 -85.2732 -84.7212 -0.6602 0.9310 -0.3369

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