GENERAL INFO

Title: 000210285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 N 1 O 3 S 2
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: -1626.01809041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3367 0.9471 -0.3920 5.4343

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1338 -144.8983 -135.0704 8.2823 -5.8792 -0.1272

JOB |

Energies

Energy Value Units
SCF Done: -1626.01789319 Eh
Zero-point correction 0.416595 Eh
Thermal correction to Energy 0.441698 Eh
Thermal correction to Enthalpy 0.442642 Eh
Thermal correction to Gibbs Free Energy 0.356132 Eh
Sum of electronic and zero-point Energies -1625.601298 Eh
Sum of electronic and thermal Energies -1625.576195 Eh
Sum of electronic and thermal Enthalpies -1625.575251 Eh
Sum of electronic and thermal Free Energies -1625.661762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3272 -0.5819 0.8972 5.4335

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0545 -142.6167 -137.7249 -3.1255 10.0529 4.0302

Report data Creative Commons License
This HTML file Creative Commons License