GENERAL INFO

Title: 000278129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20OS
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1017.83949197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0596 -0.9842 -0.4065 1.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8164 -98.2644 -112.7793 -1.9474 -3.8292 -1.6439

JOB |

Energies

Energy Value Units
SCF Done: -1017.83949484 Eh
Zero-point correction 0.306821 Eh
Thermal correction to Energy 0.323165 Eh
Thermal correction to Enthalpy 0.324109 Eh
Thermal correction to Gibbs Free Energy 0.263288 Eh
Sum of electronic and zero-point Energies -1017.532673 Eh
Sum of electronic and thermal Energies -1017.516330 Eh
Sum of electronic and thermal Enthalpies -1017.515386 Eh
Sum of electronic and thermal Free Energies -1017.576206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1694 1.0192 0.2659 1.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3356 -99.0083 -112.0980 1.9505 3.1217 -3.9784

Report data Creative Commons License
This HTML file Creative Commons License