GENERAL INFO

Title: 000013382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 S 1
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: -791.678739938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 1.6485 -0.0001 1.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8050 -81.9694 -79.3719 -0.0005 -0.0103 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -791.678739924 Eh
Zero-point correction 0.298436 Eh
Thermal correction to Energy 0.314493 Eh
Thermal correction to Enthalpy 0.315437 Eh
Thermal correction to Gibbs Free Energy 0.252208 Eh
Sum of electronic and zero-point Energies -791.380304 Eh
Sum of electronic and thermal Energies -791.364247 Eh
Sum of electronic and thermal Enthalpies -791.363303 Eh
Sum of electronic and thermal Free Energies -791.426532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -1.6485 0.0001 1.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8050 -81.8163 -79.3719 0.0000 0.0054 0.0000

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