GENERAL INFO

Title: 000287566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184803
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: -1246.89405760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0591 -0.0353 4.5384 4.5389

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7657 -110.1524 -122.7600 1.2250 -0.1716 0.1096

JOB |

Energies

Energy Value Units
SCF Done: -1246.89405712 Eh
Zero-point correction 0.378812 Eh
Thermal correction to Energy 0.403646 Eh
Thermal correction to Enthalpy 0.404590 Eh
Thermal correction to Gibbs Free Energy 0.321379 Eh
Sum of electronic and zero-point Energies -1246.515245 Eh
Sum of electronic and thermal Energies -1246.490411 Eh
Sum of electronic and thermal Enthalpies -1246.489467 Eh
Sum of electronic and thermal Free Energies -1246.572678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 4.5390 0.0062 4.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0856 -122.5897 -114.8351 0.0652 -11.5019 0.0189

Report data Creative Commons License
This HTML file Creative Commons License