GENERAL INFO

Title: 000006112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -1259.07950522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2285 2.1133 2.1717 3.0388

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4038 -93.4702 -89.0807 17.7736 2.3519 2.9300

JOB |

Energies

Energy Value Units
SCF Done: -1259.07948046 Eh
Zero-point correction 0.209992 Eh
Thermal correction to Energy 0.223291 Eh
Thermal correction to Enthalpy 0.224235 Eh
Thermal correction to Gibbs Free Energy 0.166901 Eh
Sum of electronic and zero-point Energies -1258.869488 Eh
Sum of electronic and thermal Energies -1258.856190 Eh
Sum of electronic and thermal Enthalpies -1258.855246 Eh
Sum of electronic and thermal Free Energies -1258.912579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3771 2.3024 1.9473 3.0390

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5476 -90.6255 -89.4674 16.7352 -0.5611 4.2006

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