GENERAL INFO

Title: 000262744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O2S2
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: -1338.77071646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2030 0.8497 1.4093 2.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0245 -108.7865 -102.2385 12.4192 2.5012 1.4782

JOB |

Energies

Energy Value Units
SCF Done: -1338.77071699 Eh
Zero-point correction 0.283990 Eh
Thermal correction to Energy 0.303646 Eh
Thermal correction to Enthalpy 0.304590 Eh
Thermal correction to Gibbs Free Energy 0.231723 Eh
Sum of electronic and zero-point Energies -1338.486726 Eh
Sum of electronic and thermal Energies -1338.467071 Eh
Sum of electronic and thermal Enthalpies -1338.466127 Eh
Sum of electronic and thermal Free Energies -1338.538994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1985 0.8297 1.4250 2.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1052 -108.6583 -102.1668 11.9336 2.0703 1.5135

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