GENERAL INFO

Title: 000267551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O3S
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: -1167.97768554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6544 1.9997 1.9549 4.6017

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9156 -106.2000 -114.7163 -12.5841 -7.5516 4.7448

JOB |

Energies

Energy Value Units
SCF Done: -1167.97755706 Eh
Zero-point correction 0.312720 Eh
Thermal correction to Energy 0.331131 Eh
Thermal correction to Enthalpy 0.332075 Eh
Thermal correction to Gibbs Free Energy 0.266277 Eh
Sum of electronic and zero-point Energies -1167.664837 Eh
Sum of electronic and thermal Energies -1167.646426 Eh
Sum of electronic and thermal Enthalpies -1167.645482 Eh
Sum of electronic and thermal Free Energies -1167.711280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9960 3.2593 -1.2553 4.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0689 -114.4792 -114.5541 18.4279 -4.5979 -4.1900

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