GENERAL INFO

Title: 000252861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H24S
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: -830.929202547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4258 -1.3916 0.7915 1.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5541 -85.5622 -86.4994 4.0302 -2.2945 0.2766

JOB |

Energies

Energy Value Units
SCF Done: -830.929130410 Eh
Zero-point correction 0.325972 Eh
Thermal correction to Energy 0.342568 Eh
Thermal correction to Enthalpy 0.343512 Eh
Thermal correction to Gibbs Free Energy 0.278787 Eh
Sum of electronic and zero-point Energies -830.603159 Eh
Sum of electronic and thermal Energies -830.586562 Eh
Sum of electronic and thermal Enthalpies -830.585618 Eh
Sum of electronic and thermal Free Energies -830.650343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4331 1.4671 0.6358 1.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4559 -85.5513 -86.4067 4.0166 1.7446 -0.3276

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