GENERAL INFO

Title: 000140916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -1188.47209376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6904 -0.5525 1.5662 2.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6100 -94.3255 -92.8037 -1.5856 -0.1821 -0.6939

JOB |

Energies

Energy Value Units
SCF Done: -1188.47205484 Eh
Zero-point correction 0.277662 Eh
Thermal correction to Energy 0.293147 Eh
Thermal correction to Enthalpy 0.294092 Eh
Thermal correction to Gibbs Free Energy 0.236341 Eh
Sum of electronic and zero-point Energies -1188.194393 Eh
Sum of electronic and thermal Energies -1188.178907 Eh
Sum of electronic and thermal Enthalpies -1188.177963 Eh
Sum of electronic and thermal Free Energies -1188.235714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6978 0.5391 1.5629 2.3698

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7317 -94.2792 -92.5183 -1.9039 0.1688 0.6727

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