GENERAL INFO

Title: 000252862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26OS2
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: -1381.35655915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5942 1.8544 3.1494 3.9873

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4336 -114.1617 -121.1483 12.8512 21.8478 -1.0666

JOB |

Energies

Energy Value Units
SCF Done: -1381.35664331 Eh
Zero-point correction 0.365454 Eh
Thermal correction to Energy 0.387440 Eh
Thermal correction to Enthalpy 0.388385 Eh
Thermal correction to Gibbs Free Energy 0.310270 Eh
Sum of electronic and zero-point Energies -1380.991189 Eh
Sum of electronic and thermal Energies -1380.969203 Eh
Sum of electronic and thermal Enthalpies -1380.968259 Eh
Sum of electronic and thermal Free Energies -1381.046373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5405 -3.6779 0.0151 3.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6123 -120.3552 -115.0948 -23.9778 0.0535 -0.0238

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