GENERAL INFO

Title: 000270133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O4S
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: -1353.70367954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0317 -0.3596 -6.3727 8.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6420 -131.9478 -138.1597 14.9207 23.1089 -5.2808

JOB |

Energies

Energy Value Units
SCF Done: -1353.70359516 Eh
Zero-point correction 0.345884 Eh
Thermal correction to Energy 0.369341 Eh
Thermal correction to Enthalpy 0.370286 Eh
Thermal correction to Gibbs Free Energy 0.289842 Eh
Sum of electronic and zero-point Energies -1353.357711 Eh
Sum of electronic and thermal Energies -1353.334254 Eh
Sum of electronic and thermal Enthalpies -1353.333310 Eh
Sum of electronic and thermal Free Energies -1353.413753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2052 -5.3209 3.2114 8.7824

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2146 -133.5336 -136.3673 13.8925 -23.9773 5.1586

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