GENERAL INFO

Title: 000020443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 O 2 S 2
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: -1331.55630725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1246 -0.3153 -0.1691 0.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9294 -88.2535 -96.8286 -2.1206 -1.4986 6.0396

JOB |

Energies

Energy Value Units
SCF Done: -1331.55628843 Eh
Zero-point correction 0.152912 Eh
Thermal correction to Energy 0.165956 Eh
Thermal correction to Enthalpy 0.166900 Eh
Thermal correction to Gibbs Free Energy 0.110241 Eh
Sum of electronic and zero-point Energies -1331.403377 Eh
Sum of electronic and thermal Energies -1331.390333 Eh
Sum of electronic and thermal Enthalpies -1331.389388 Eh
Sum of electronic and thermal Free Energies -1331.446048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0326 -0.3436 0.1561 0.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6596 -88.5322 -97.7844 2.1058 -1.3223 -4.9655

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