GENERAL INFO

Title: 000017585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -1337.58423438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4724 1.9359 -0.0636 1.9937

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8383 -103.2043 -100.1002 -4.1750 -1.7837 0.9408

JOB |

Energies

Energy Value Units
SCF Done: -1337.58424089 Eh
Zero-point correction 0.261605 Eh
Thermal correction to Energy 0.280582 Eh
Thermal correction to Enthalpy 0.281526 Eh
Thermal correction to Gibbs Free Energy 0.207559 Eh
Sum of electronic and zero-point Energies -1337.322636 Eh
Sum of electronic and thermal Energies -1337.303659 Eh
Sum of electronic and thermal Enthalpies -1337.302715 Eh
Sum of electronic and thermal Free Energies -1337.376682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5075 1.6614 -0.9788 1.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1361 -101.7646 -101.6771 -4.7922 0.4022 2.0432

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