GENERAL INFO

Title: 000217428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H29NO3S2
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: -1626.01130457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7821 5.0434 -1.0400 7.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3938 -136.7923 -137.2615 -11.0182 3.6919 5.9917

JOB |

Energies

Energy Value Units
SCF Done: -1626.01118192 Eh
Zero-point correction 0.415902 Eh
Thermal correction to Energy 0.441923 Eh
Thermal correction to Enthalpy 0.442867 Eh
Thermal correction to Gibbs Free Energy 0.356283 Eh
Sum of electronic and zero-point Energies -1625.595280 Eh
Sum of electronic and thermal Energies -1625.569259 Eh
Sum of electronic and thermal Enthalpies -1625.568315 Eh
Sum of electronic and thermal Free Energies -1625.654899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4256 5.3740 -0.9617 7.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6262 -137.3144 -137.2573 -11.2827 1.9238 5.2064

Report data Creative Commons License
This HTML file Creative Commons License