GENERAL INFO

Title: 000008771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 O 4 S 1
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: -1249.07754631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6764 -1.8617 -1.6426 2.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3393 -125.0004 -134.3304 -1.8029 5.9538 -4.5463

JOB |

Energies

Energy Value Units
SCF Done: -1249.07744506 Eh
Zero-point correction 0.421213 Eh
Thermal correction to Energy 0.447636 Eh
Thermal correction to Enthalpy 0.448580 Eh
Thermal correction to Gibbs Free Energy 0.359300 Eh
Sum of electronic and zero-point Energies -1248.656232 Eh
Sum of electronic and thermal Energies -1248.629809 Eh
Sum of electronic and thermal Enthalpies -1248.628865 Eh
Sum of electronic and thermal Free Energies -1248.718145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7378 2.1842 1.1429 2.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2662 -127.0652 -131.4095 0.6584 -6.2018 -5.7289

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