GENERAL INFO

Title: 000287157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185054
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: -857.489323274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6892 -2.3519 -1.1931 3.1318

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6984 -67.8836 -76.0351 -7.0316 -6.7726 -0.2217

JOB |

Energies

Energy Value Units
SCF Done: -857.489301465 Eh
Zero-point correction 0.140825 Eh
Thermal correction to Energy 0.151571 Eh
Thermal correction to Enthalpy 0.152516 Eh
Thermal correction to Gibbs Free Energy 0.102493 Eh
Sum of electronic and zero-point Energies -857.348476 Eh
Sum of electronic and thermal Energies -857.337730 Eh
Sum of electronic and thermal Enthalpies -857.336786 Eh
Sum of electronic and thermal Free Energies -857.386809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6497 -2.6374 -0.3631 3.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2289 -69.5793 -75.1786 -7.9848 -3.2796 -3.2331

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