GENERAL INFO

Title: 000080284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 S 2
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: -1111.16854257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -2.2169 -0.0054 2.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1761 -81.9192 -79.9631 -0.0040 1.2680 -0.0072

JOB |

Energies

Energy Value Units
SCF Done: -1111.16852095 Eh
Zero-point correction 0.242991 Eh
Thermal correction to Energy 0.257726 Eh
Thermal correction to Enthalpy 0.258670 Eh
Thermal correction to Gibbs Free Energy 0.199956 Eh
Sum of electronic and zero-point Energies -1110.925530 Eh
Sum of electronic and thermal Energies -1110.910795 Eh
Sum of electronic and thermal Enthalpies -1110.909851 Eh
Sum of electronic and thermal Free Energies -1110.968565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.2169 -0.0010 2.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1371 -81.3716 -80.0023 -0.0010 -1.1576 0.0005

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