GENERAL INFO

Title: 000220096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28O4S
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: -1247.92355806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8827 -6.2298 -0.1329 6.8657

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4738 -141.1761 -124.5729 -22.7699 -0.8433 2.7183

JOB |

Energies

Energy Value Units
SCF Done: -1247.92342686 Eh
Zero-point correction 0.400443 Eh
Thermal correction to Energy 0.424444 Eh
Thermal correction to Enthalpy 0.425389 Eh
Thermal correction to Gibbs Free Energy 0.342122 Eh
Sum of electronic and zero-point Energies -1247.522984 Eh
Sum of electronic and thermal Energies -1247.498982 Eh
Sum of electronic and thermal Enthalpies -1247.498038 Eh
Sum of electronic and thermal Free Energies -1247.581305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5140 3.8793 -4.4429 6.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9039 -129.6892 -130.1727 -12.7281 16.8778 4.9420

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