GENERAL INFO

Title: 000081380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 O 1 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: -859.665795974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6584 2.0188 -0.2184 2.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3656 -86.4387 -79.4980 -1.6869 1.1597 -0.5437

JOB |

Energies

Energy Value Units
SCF Done: -859.665787043 Eh
Zero-point correction 0.171544 Eh
Thermal correction to Energy 0.182463 Eh
Thermal correction to Enthalpy 0.183407 Eh
Thermal correction to Gibbs Free Energy 0.134210 Eh
Sum of electronic and zero-point Energies -859.494243 Eh
Sum of electronic and thermal Energies -859.483324 Eh
Sum of electronic and thermal Enthalpies -859.482380 Eh
Sum of electronic and thermal Free Energies -859.531577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3506 -2.0798 0.3278 2.1345

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2751 -86.9432 -79.5051 -2.4700 -0.9578 0.0639

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