GENERAL INFO

Title: 000124396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 3 O 1 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: -1221.72551481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3856 0.9632 0.0070 1.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6999 -122.4629 -130.7884 -2.9382 -6.5621 3.7047

JOB |

Energies

Energy Value Units
SCF Done: -1221.72551853 Eh
Zero-point correction 0.358624 Eh
Thermal correction to Energy 0.380761 Eh
Thermal correction to Enthalpy 0.381705 Eh
Thermal correction to Gibbs Free Energy 0.303559 Eh
Sum of electronic and zero-point Energies -1221.366895 Eh
Sum of electronic and thermal Energies -1221.344758 Eh
Sum of electronic and thermal Enthalpies -1221.343813 Eh
Sum of electronic and thermal Free Energies -1221.421960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6065 -0.5116 0.0818 1.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1764 -123.4420 -131.4060 -0.6232 6.7863 0.9695

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