GENERAL INFO

Title: 000277701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173294
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: -895.526821780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4841 -5.1178 0.1552 6.8061

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6582 -74.5488 -78.8942 11.0761 0.2544 0.1301

JOB |

Energies

Energy Value Units
SCF Done: -895.526817505 Eh
Zero-point correction 0.146922 Eh
Thermal correction to Energy 0.157580 Eh
Thermal correction to Enthalpy 0.158524 Eh
Thermal correction to Gibbs Free Energy 0.108150 Eh
Sum of electronic and zero-point Energies -895.379896 Eh
Sum of electronic and thermal Energies -895.369238 Eh
Sum of electronic and thermal Enthalpies -895.368293 Eh
Sum of electronic and thermal Free Energies -895.418667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9527 5.5375 0.1749 6.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1597 -75.5336 -78.9465 -12.2473 -0.7025 -0.4586

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