GENERAL INFO

Title: 000194061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 O 4 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: -1682.94325016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4328 -1.6068 -2.8448 3.2958

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6124 -128.3076 -151.4917 2.4337 -2.9819 -4.2963

JOB |

Energies

Energy Value Units
SCF Done: -1682.94320587 Eh
Zero-point correction 0.386635 Eh
Thermal correction to Energy 0.413144 Eh
Thermal correction to Enthalpy 0.414088 Eh
Thermal correction to Gibbs Free Energy 0.323741 Eh
Sum of electronic and zero-point Energies -1682.556571 Eh
Sum of electronic and thermal Energies -1682.530062 Eh
Sum of electronic and thermal Enthalpies -1682.529118 Eh
Sum of electronic and thermal Free Energies -1682.619464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0859 1.6545 -2.6350 3.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5565 -133.6239 -151.7754 1.9539 6.5851 2.4478

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