GENERAL INFO

Title: 000079664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51170
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: -857.288000507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0068 -0.0490 5.2414 6.0428

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0355 -74.0957 -76.9547 -0.1547 10.1067 0.0831

JOB |

Energies

Energy Value Units
SCF Done: -857.288000402 Eh
Zero-point correction 0.136795 Eh
Thermal correction to Energy 0.147110 Eh
Thermal correction to Enthalpy 0.148054 Eh
Thermal correction to Gibbs Free Energy 0.100321 Eh
Sum of electronic and zero-point Energies -857.151206 Eh
Sum of electronic and thermal Energies -857.140890 Eh
Sum of electronic and thermal Enthalpies -857.139946 Eh
Sum of electronic and thermal Free Energies -857.187679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0900 -0.0953 5.1922 6.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9977 -74.0962 -75.9937 -0.2326 9.0499 0.0718

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