GENERAL INFO

Title: 000248647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8OS
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: -896.495459064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5514 2.9652 1.9147 3.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3072 -82.8709 -84.1527 1.4420 -1.4044 0.3877

JOB |

Energies

Energy Value Units
SCF Done: -896.495442906 Eh
Zero-point correction 0.154470 Eh
Thermal correction to Energy 0.165126 Eh
Thermal correction to Enthalpy 0.166070 Eh
Thermal correction to Gibbs Free Energy 0.116807 Eh
Sum of electronic and zero-point Energies -896.340973 Eh
Sum of electronic and thermal Energies -896.330317 Eh
Sum of electronic and thermal Enthalpies -896.329373 Eh
Sum of electronic and thermal Free Energies -896.378636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7277 -3.4793 0.3558 3.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7125 -82.5684 -84.2643 -0.1388 1.6198 0.0820

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