GENERAL INFO

Title: 000076453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -857.474531624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9471 0.8523 0.9811 1.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3254 -69.0918 -83.8230 2.9246 -5.8850 -2.5839

JOB |

Energies

Energy Value Units
SCF Done: -857.474602732 Eh
Zero-point correction 0.138904 Eh
Thermal correction to Energy 0.149913 Eh
Thermal correction to Enthalpy 0.150857 Eh
Thermal correction to Gibbs Free Energy 0.100621 Eh
Sum of electronic and zero-point Energies -857.335698 Eh
Sum of electronic and thermal Energies -857.324690 Eh
Sum of electronic and thermal Enthalpies -857.323746 Eh
Sum of electronic and thermal Free Energies -857.373982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6467 1.2966 0.6979 1.6082

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3715 -81.5211 -70.6627 8.5743 -2.8090 1.8155

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