GENERAL INFO

Title: 000261815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O2S2
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: -1413.64997571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6888 3.9632 -0.7646 4.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0460 -120.1733 -111.4532 -11.8006 2.0628 2.9290

JOB |

Energies

Energy Value Units
SCF Done: -1413.64993607 Eh
Zero-point correction 0.275377 Eh
Thermal correction to Energy 0.294280 Eh
Thermal correction to Enthalpy 0.295224 Eh
Thermal correction to Gibbs Free Energy 0.222429 Eh
Sum of electronic and zero-point Energies -1413.374559 Eh
Sum of electronic and thermal Energies -1413.355656 Eh
Sum of electronic and thermal Enthalpies -1413.354712 Eh
Sum of electronic and thermal Free Energies -1413.427507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2874 -3.7839 1.5389 4.0949

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8944 -115.7205 -112.5889 15.1892 -4.1999 3.5585

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