GENERAL INFO

Title: 000070710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -1109.93525546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0255 0.0283 2.1523 2.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5678 -78.5419 -83.4459 4.8149 -0.0604 -0.1202

JOB |

Energies

Energy Value Units
SCF Done: -1109.93525970 Eh
Zero-point correction 0.219895 Eh
Thermal correction to Energy 0.234667 Eh
Thermal correction to Enthalpy 0.235611 Eh
Thermal correction to Gibbs Free Energy 0.174751 Eh
Sum of electronic and zero-point Energies -1109.715365 Eh
Sum of electronic and thermal Energies -1109.700593 Eh
Sum of electronic and thermal Enthalpies -1109.699648 Eh
Sum of electronic and thermal Free Energies -1109.760509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0243 2.1524 -0.0235 2.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7622 -81.6751 -78.3468 -0.0743 -5.1234 0.0974

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