GENERAL INFO

Title: 000077933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 S 3
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: -1509.16456035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 -1.4443 -0.0281 1.4446

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1876 -93.9633 -95.5996 0.0598 -2.8500 0.0149

JOB |

Energies

Energy Value Units
SCF Done: -1509.16453491 Eh
Zero-point correction 0.242689 Eh
Thermal correction to Energy 0.259498 Eh
Thermal correction to Enthalpy 0.260442 Eh
Thermal correction to Gibbs Free Energy 0.198162 Eh
Sum of electronic and zero-point Energies -1508.921846 Eh
Sum of electronic and thermal Energies -1508.905037 Eh
Sum of electronic and thermal Enthalpies -1508.904093 Eh
Sum of electronic and thermal Free Energies -1508.966373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0071 -1.4449 0.0112 1.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3905 -93.5211 -95.3969 -0.0490 -3.4666 -0.0209

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