GENERAL INFO

Title: 000288507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H6OS
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: -895.310228116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0140 3.6099 0.0001 3.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2624 -82.2323 -85.7337 0.6040 0.0008 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -895.310197903 Eh
Zero-point correction 0.133451 Eh
Thermal correction to Energy 0.142869 Eh
Thermal correction to Enthalpy 0.143814 Eh
Thermal correction to Gibbs Free Energy 0.098336 Eh
Sum of electronic and zero-point Energies -895.176747 Eh
Sum of electronic and thermal Energies -895.167329 Eh
Sum of electronic and thermal Enthalpies -895.166384 Eh
Sum of electronic and thermal Free Energies -895.211862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6831 -3.6868 0.0001 3.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0453 -82.4516 -85.7332 3.0055 -0.0008 -0.0001

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