GENERAL INFO

Title: 000240591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10OS2
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: -1067.33563898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3214 2.2497 -0.7660 2.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9940 -64.7727 -64.7157 -1.4815 1.0741 -6.0941

JOB |

Energies

Energy Value Units
SCF Done: -1067.33562864 Eh
Zero-point correction 0.145106 Eh
Thermal correction to Energy 0.153882 Eh
Thermal correction to Enthalpy 0.154826 Eh
Thermal correction to Gibbs Free Energy 0.111438 Eh
Sum of electronic and zero-point Energies -1067.190523 Eh
Sum of electronic and thermal Energies -1067.181747 Eh
Sum of electronic and thermal Enthalpies -1067.180803 Eh
Sum of electronic and thermal Free Energies -1067.224191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5132 2.1522 -0.6878 2.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9702 -63.6838 -64.5244 -0.6181 0.8374 -6.3324

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