GENERAL INFO

Title: 000159047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 O 2 S 3
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: -1843.72204983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5338 -2.2789 0.1511 4.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9240 -118.9141 -132.3719 9.8780 -0.7037 -0.3679

JOB |

Energies

Energy Value Units
SCF Done: -1843.72206637 Eh
Zero-point correction 0.171318 Eh
Thermal correction to Energy 0.187679 Eh
Thermal correction to Enthalpy 0.188623 Eh
Thermal correction to Gibbs Free Energy 0.124466 Eh
Sum of electronic and zero-point Energies -1843.550748 Eh
Sum of electronic and thermal Energies -1843.534387 Eh
Sum of electronic and thermal Enthalpies -1843.533443 Eh
Sum of electronic and thermal Free Energies -1843.597600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5127 2.3163 -0.0106 4.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5205 -118.7401 -132.3690 -9.7967 0.0802 0.0360

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