GENERAL INFO

Title: 000137985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 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: -1500.74373095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6751 0.0000 0.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1093 -83.3166 -90.8686 -0.0001 -0.0006 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1500.74373095 Eh
Zero-point correction 0.092407 Eh
Thermal correction to Energy 0.101305 Eh
Thermal correction to Enthalpy 0.102249 Eh
Thermal correction to Gibbs Free Energy 0.057748 Eh
Sum of electronic and zero-point Energies -1500.651324 Eh
Sum of electronic and thermal Energies -1500.642426 Eh
Sum of electronic and thermal Enthalpies -1500.641482 Eh
Sum of electronic and thermal Free Energies -1500.685983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6751 0.0000 0.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1093 -83.0723 -90.8686 0.0000 -0.0006 0.0012

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