GENERAL INFO

Title: 000282950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180602
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: -934.613333018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0191 -2.9047 -3.6773 6.8667

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6470 -82.5908 -83.3287 3.8760 9.7749 -3.2414

JOB |

Energies

Energy Value Units
SCF Done: -934.613296214 Eh
Zero-point correction 0.173317 Eh
Thermal correction to Energy 0.185107 Eh
Thermal correction to Enthalpy 0.186052 Eh
Thermal correction to Gibbs Free Energy 0.134741 Eh
Sum of electronic and zero-point Energies -934.439980 Eh
Sum of electronic and thermal Energies -934.428189 Eh
Sum of electronic and thermal Enthalpies -934.427245 Eh
Sum of electronic and thermal Free Energies -934.478556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4468 -4.0626 0.9882 6.8665

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2270 -82.8823 -80.1100 -5.6723 5.2851 0.4312

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