GENERAL INFO

Title: 000093301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 O 4 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: -1565.15225695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3958 -0.2340 -2.6342 2.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2483 -101.4338 -128.5248 -3.4290 -4.2043 1.8937

JOB |

Energies

Energy Value Units
SCF Done: -1565.15217704 Eh
Zero-point correction 0.299901 Eh
Thermal correction to Energy 0.323979 Eh
Thermal correction to Enthalpy 0.324923 Eh
Thermal correction to Gibbs Free Energy 0.242231 Eh
Sum of electronic and zero-point Energies -1564.852276 Eh
Sum of electronic and thermal Energies -1564.828198 Eh
Sum of electronic and thermal Enthalpies -1564.827254 Eh
Sum of electronic and thermal Free Energies -1564.909946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1035 1.3001 -2.4568 2.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5699 -112.3750 -129.6495 -1.1890 0.7417 -2.8483

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