GENERAL INFO

Title: 000288483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8O2S2
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: -1331.57127932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3919 -1.2491 0.1915 1.8800

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1965 -85.5349 -96.3772 -6.6369 -0.5152 3.1193

JOB |

Energies

Energy Value Units
SCF Done: -1331.57127798 Eh
Zero-point correction 0.153503 Eh
Thermal correction to Energy 0.166290 Eh
Thermal correction to Enthalpy 0.167235 Eh
Thermal correction to Gibbs Free Energy 0.111989 Eh
Sum of electronic and zero-point Energies -1331.417775 Eh
Sum of electronic and thermal Energies -1331.404988 Eh
Sum of electronic and thermal Enthalpies -1331.404043 Eh
Sum of electronic and thermal Free Energies -1331.459289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6124 -0.9332 -0.2542 1.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3536 -83.2584 -96.5370 4.0803 0.3854 -3.1798

Report data Creative Commons License
This HTML file Creative Commons License