GENERAL INFO

Title: 000126861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 2 S 4
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: -2131.12515141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0046 -0.0015 -0.6311 0.6311

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5147 -117.7334 -119.8018 -5.9171 -0.0031 0.0096

JOB |

Energies

Energy Value Units
SCF Done: -2131.12513519 Eh
Zero-point correction 0.218715 Eh
Thermal correction to Energy 0.239177 Eh
Thermal correction to Enthalpy 0.240121 Eh
Thermal correction to Gibbs Free Energy 0.168995 Eh
Sum of electronic and zero-point Energies -2130.906420 Eh
Sum of electronic and thermal Energies -2130.885959 Eh
Sum of electronic and thermal Enthalpies -2130.885014 Eh
Sum of electronic and thermal Free Energies -2130.956140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0045 0.0017 0.6312 0.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1895 -118.0590 -119.7365 5.9570 0.0028 0.0102

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