GENERAL INFO

Title: 000022148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -1031.47181424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5485 0.7146 -0.4608 1.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7780 -67.2369 -68.0229 2.8377 -0.9821 -3.3660

JOB |

Energies

Energy Value Units
SCF Done: -1031.47184185 Eh
Zero-point correction 0.166849 Eh
Thermal correction to Energy 0.176794 Eh
Thermal correction to Enthalpy 0.177738 Eh
Thermal correction to Gibbs Free Energy 0.132084 Eh
Sum of electronic and zero-point Energies -1031.304993 Eh
Sum of electronic and thermal Energies -1031.295048 Eh
Sum of electronic and thermal Enthalpies -1031.294104 Eh
Sum of electronic and thermal Free Energies -1031.339758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5592 0.4056 -0.7398 1.0122

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7660 -70.2041 -64.8917 2.3955 -2.0697 -2.0852

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