GENERAL INFO

Title: 000284514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179887
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: -1247.92399523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4680 -6.8594 -2.0757 7.1819

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2971 -132.9335 -134.2707 0.0406 -2.1439 -3.8446

JOB |

Energies

Energy Value Units
SCF Done: -1247.92401653 Eh
Zero-point correction 0.401580 Eh
Thermal correction to Energy 0.424964 Eh
Thermal correction to Enthalpy 0.425908 Eh
Thermal correction to Gibbs Free Energy 0.350802 Eh
Sum of electronic and zero-point Energies -1247.522436 Eh
Sum of electronic and thermal Energies -1247.499052 Eh
Sum of electronic and thermal Enthalpies -1247.498108 Eh
Sum of electronic and thermal Free Energies -1247.573215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4135 7.1513 -0.5258 7.1826

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2778 -134.7475 -132.4171 -0.6851 2.2044 2.7478

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