GENERAL INFO

Title: 000212708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26OS
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: -983.365519555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5277 1.5672 -0.2601 2.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3950 -104.6662 -100.4544 5.7870 2.8433 0.2368

JOB |

Energies

Energy Value Units
SCF Done: -983.365552760 Eh
Zero-point correction 0.363706 Eh
Thermal correction to Energy 0.382366 Eh
Thermal correction to Enthalpy 0.383310 Eh
Thermal correction to Gibbs Free Energy 0.315847 Eh
Sum of electronic and zero-point Energies -983.001847 Eh
Sum of electronic and thermal Energies -982.983187 Eh
Sum of electronic and thermal Enthalpies -982.982243 Eh
Sum of electronic and thermal Free Energies -983.049706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5630 -1.5290 0.0837 2.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0996 -104.5175 -100.5111 -4.3779 -3.6868 -0.1606

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