GENERAL INFO

Title: 000284423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8O2S
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: -857.333597451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0361 4.9298 -0.1146 7.0483

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7853 -64.4561 -81.6124 12.9364 0.5137 1.3717

JOB |

Energies

Energy Value Units
SCF Done: -857.333618491 Eh
Zero-point correction 0.140598 Eh
Thermal correction to Energy 0.149696 Eh
Thermal correction to Enthalpy 0.150641 Eh
Thermal correction to Gibbs Free Energy 0.106147 Eh
Sum of electronic and zero-point Energies -857.193021 Eh
Sum of electronic and thermal Energies -857.183922 Eh
Sum of electronic and thermal Enthalpies -857.182978 Eh
Sum of electronic and thermal Free Energies -857.227472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3486 4.5897 0.0019 7.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4209 -62.3739 -81.6710 10.7500 0.0024 0.0044

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