GENERAL INFO

Title: 000264838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O4S
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: -1246.89360544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.5512 0.0004 1.5512

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3343 -137.5185 -120.9350 0.0023 -0.0650 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -1246.89360537 Eh
Zero-point correction 0.380819 Eh
Thermal correction to Energy 0.406072 Eh
Thermal correction to Enthalpy 0.407017 Eh
Thermal correction to Gibbs Free Energy 0.313993 Eh
Sum of electronic and zero-point Energies -1246.512787 Eh
Sum of electronic and thermal Energies -1246.487533 Eh
Sum of electronic and thermal Enthalpies -1246.486589 Eh
Sum of electronic and thermal Free Energies -1246.579612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.5512 0.0000 1.5512

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3349 -137.7389 -120.9345 0.0001 0.1630 0.0002

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