GENERAL INFO

Title: 000223588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O2S
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: -895.535779372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7981 -2.1593 1.9732 3.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9620 -69.9839 -82.1063 -5.5489 9.1038 -0.5449

JOB |

Energies

Energy Value Units
SCF Done: -895.535768526 Eh
Zero-point correction 0.146778 Eh
Thermal correction to Energy 0.157871 Eh
Thermal correction to Enthalpy 0.158815 Eh
Thermal correction to Gibbs Free Energy 0.106679 Eh
Sum of electronic and zero-point Energies -895.388990 Eh
Sum of electronic and thermal Energies -895.377898 Eh
Sum of electronic and thermal Enthalpies -895.376953 Eh
Sum of electronic and thermal Free Energies -895.429089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4582 1.7210 -1.6702 3.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9807 -66.4669 -81.2889 2.5421 -7.9742 -2.4511

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