GENERAL INFO

Title: 000247385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H28O3S
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: -1134.70109033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5965 -3.3887 -0.1783 3.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4298 -117.3057 -120.5017 -30.0904 -1.4913 0.2344

JOB |

Energies

Energy Value Units
SCF Done: -1134.70108663 Eh
Zero-point correction 0.391954 Eh
Thermal correction to Energy 0.415654 Eh
Thermal correction to Enthalpy 0.416598 Eh
Thermal correction to Gibbs Free Energy 0.333013 Eh
Sum of electronic and zero-point Energies -1134.309132 Eh
Sum of electronic and thermal Energies -1134.285433 Eh
Sum of electronic and thermal Enthalpies -1134.284489 Eh
Sum of electronic and thermal Free Energies -1134.368074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6016 3.3882 -0.1363 3.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2756 -117.1709 -120.5035 -28.7702 1.0710 -0.2420

Report data Creative Commons License
This HTML file Creative Commons License