GENERAL INFO

Title: 000235093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NOS
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: -1035.04979416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7194 -2.2009 0.3579 2.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5167 -104.6299 -113.3543 -2.2749 4.8092 2.8598

JOB |

Energies

Energy Value Units
SCF Done: -1035.04970650 Eh
Zero-point correction 0.314468 Eh
Thermal correction to Energy 0.332660 Eh
Thermal correction to Enthalpy 0.333604 Eh
Thermal correction to Gibbs Free Energy 0.265861 Eh
Sum of electronic and zero-point Energies -1034.735239 Eh
Sum of electronic and thermal Energies -1034.717047 Eh
Sum of electronic and thermal Enthalpies -1034.716102 Eh
Sum of electronic and thermal Free Energies -1034.783846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8667 2.1505 0.3373 2.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2866 -104.5130 -112.2105 -1.7916 -5.9253 -3.3442

Report data Creative Commons License
This HTML file Creative Commons License