GENERAL INFO

Title: 000041569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -706.209453708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2810 1.0295 0.0001 1.0671

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7251 -54.9729 -58.3445 7.0472 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -706.209442001 Eh
Zero-point correction 0.120637 Eh
Thermal correction to Energy 0.128514 Eh
Thermal correction to Enthalpy 0.129458 Eh
Thermal correction to Gibbs Free Energy 0.087742 Eh
Sum of electronic and zero-point Energies -706.088805 Eh
Sum of electronic and thermal Energies -706.080928 Eh
Sum of electronic and thermal Enthalpies -706.079984 Eh
Sum of electronic and thermal Free Energies -706.121700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4416 0.9720 0.0001 1.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8658 -52.3744 -58.3442 7.6342 -0.0001 0.0000

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