GENERAL INFO

Title: 000081777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 S 9
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: -3897.08103332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3460 -5.3847 -1.3951 6.4913

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9071 -169.9723 -175.4979 3.4578 -3.0284 0.4569

JOB |

Energies

Energy Value Units
SCF Done: -3897.08100157 Eh
Zero-point correction 0.249423 Eh
Thermal correction to Energy 0.277920 Eh
Thermal correction to Enthalpy 0.278864 Eh
Thermal correction to Gibbs Free Energy 0.180938 Eh
Sum of electronic and zero-point Energies -3896.831578 Eh
Sum of electronic and thermal Energies -3896.803081 Eh
Sum of electronic and thermal Enthalpies -3896.802137 Eh
Sum of electronic and thermal Free Energies -3896.900064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0496 4.7391 1.8159 6.4928

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1407 -164.1365 -175.2999 -0.7359 3.8507 1.5118

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