GENERAL INFO

Title: 000260143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O2S
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: -934.617780833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4331 -0.1398 -1.1823 7.5279

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4184 -69.2691 -94.5723 0.4448 -2.2034 2.8889

JOB |

Energies

Energy Value Units
SCF Done: -934.617780664 Eh
Zero-point correction 0.174242 Eh
Thermal correction to Energy 0.185841 Eh
Thermal correction to Enthalpy 0.186785 Eh
Thermal correction to Gibbs Free Energy 0.136036 Eh
Sum of electronic and zero-point Energies -934.443539 Eh
Sum of electronic and thermal Energies -934.431940 Eh
Sum of electronic and thermal Enthalpies -934.430995 Eh
Sum of electronic and thermal Free Energies -934.481744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4737 -0.1302 -0.8916 7.5279

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9463 -69.7147 -93.6222 -0.2182 0.1732 4.2624

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