GENERAL INFO

Title: 000081872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 S 10
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: -4295.06680764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1515 -4.6143 0.9668 5.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6368 -184.4438 -189.4079 5.9285 15.4904 -0.1690

JOB |

Energies

Energy Value Units
SCF Done: -4295.06672218 Eh
Zero-point correction 0.250593 Eh
Thermal correction to Energy 0.279120 Eh
Thermal correction to Enthalpy 0.280064 Eh
Thermal correction to Gibbs Free Energy 0.184572 Eh
Sum of electronic and zero-point Energies -4294.816129 Eh
Sum of electronic and thermal Energies -4294.787602 Eh
Sum of electronic and thermal Enthalpies -4294.786658 Eh
Sum of electronic and thermal Free Energies -4294.882150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5882 4.3144 1.2451 5.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5913 -178.7135 -187.0692 5.5100 -17.2901 -0.8412

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