GENERAL INFO

Title: 000110968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -713.171397761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5217 1.7230 0.8551 1.9930

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0954 -72.4277 -66.8568 -1.5254 0.2008 -1.3817

JOB |

Energies

Energy Value Units
SCF Done: -713.171385017 Eh
Zero-point correction 0.240650 Eh
Thermal correction to Energy 0.253344 Eh
Thermal correction to Enthalpy 0.254288 Eh
Thermal correction to Gibbs Free Energy 0.201065 Eh
Sum of electronic and zero-point Energies -712.930735 Eh
Sum of electronic and thermal Energies -712.918041 Eh
Sum of electronic and thermal Enthalpies -712.917097 Eh
Sum of electronic and thermal Free Energies -712.970320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3323 -1.8823 0.5645 1.9930

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5635 -71.5276 -66.5241 -1.9914 -0.4604 0.1822

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