GENERAL INFO

Title: 000058505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 3 O 3 S 1
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: -1333.82405904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8880 -0.7278 1.0756 2.2915

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4621 -135.3358 -130.7873 -30.3117 15.6973 2.3347

JOB |

Energies

Energy Value Units
SCF Done: -1333.82400810 Eh
Zero-point correction 0.357630 Eh
Thermal correction to Energy 0.381337 Eh
Thermal correction to Enthalpy 0.382281 Eh
Thermal correction to Gibbs Free Energy 0.301630 Eh
Sum of electronic and zero-point Energies -1333.466378 Eh
Sum of electronic and thermal Energies -1333.442672 Eh
Sum of electronic and thermal Enthalpies -1333.441727 Eh
Sum of electronic and thermal Free Energies -1333.522378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8426 0.5989 1.2237 2.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4761 -135.2496 -132.6944 -27.7015 -20.1278 -3.8516

Report data Creative Commons License
This HTML file Creative Commons License