GENERAL INFO

Title: 000288494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184108
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: -1331.57210602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9711 2.3200 -0.1046 2.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6043 -81.4035 -97.5969 -4.1084 -0.4622 -1.4645

JOB |

Energies

Energy Value Units
SCF Done: -1331.57209729 Eh
Zero-point correction 0.153396 Eh
Thermal correction to Energy 0.166244 Eh
Thermal correction to Enthalpy 0.167188 Eh
Thermal correction to Gibbs Free Energy 0.111504 Eh
Sum of electronic and zero-point Energies -1331.418702 Eh
Sum of electronic and thermal Energies -1331.405853 Eh
Sum of electronic and thermal Enthalpies -1331.404909 Eh
Sum of electronic and thermal Free Energies -1331.460593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0773 -2.2722 0.1158 2.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8968 -80.7885 -97.5409 3.2731 0.6257 -2.0392

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