GENERAL INFO

Title: 000289891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22S
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: -829.734937346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0903 -0.8489 1.6520 1.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4519 -87.0032 -86.7123 3.0328 -2.9045 2.1736

JOB |

Energies

Energy Value Units
SCF Done: -829.734776542 Eh
Zero-point correction 0.302928 Eh
Thermal correction to Energy 0.317769 Eh
Thermal correction to Enthalpy 0.318713 Eh
Thermal correction to Gibbs Free Energy 0.261893 Eh
Sum of electronic and zero-point Energies -829.431848 Eh
Sum of electronic and thermal Energies -829.417008 Eh
Sum of electronic and thermal Enthalpies -829.416064 Eh
Sum of electronic and thermal Free Energies -829.472883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0509 1.0597 -1.5267 1.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0991 -87.0741 -85.4982 -3.5070 2.4280 1.5117

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