GENERAL INFO

Title: 000262493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18S2
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: -1111.16197929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2201 -2.4788 0.6236 2.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9817 -80.9696 -78.2282 0.7747 3.7057 0.6708

JOB |

Energies

Energy Value Units
SCF Done: -1111.16197606 Eh
Zero-point correction 0.241870 Eh
Thermal correction to Energy 0.256945 Eh
Thermal correction to Enthalpy 0.257889 Eh
Thermal correction to Gibbs Free Energy 0.197937 Eh
Sum of electronic and zero-point Energies -1110.920106 Eh
Sum of electronic and thermal Energies -1110.905031 Eh
Sum of electronic and thermal Enthalpies -1110.904087 Eh
Sum of electronic and thermal Free Energies -1110.964039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3895 -1.0893 2.2150 2.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8373 -78.0280 -80.9994 3.1890 1.6840 0.9366

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