GENERAL INFO

Title: 000242910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NS
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: -1036.05553465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5448 0.3513 -0.5545 0.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1896 -110.8125 -111.9275 2.6091 6.3523 -2.0461

JOB |

Energies

Energy Value Units
SCF Done: -1036.05553929 Eh
Zero-point correction 0.322723 Eh
Thermal correction to Energy 0.340869 Eh
Thermal correction to Enthalpy 0.341814 Eh
Thermal correction to Gibbs Free Energy 0.272809 Eh
Sum of electronic and zero-point Energies -1035.732816 Eh
Sum of electronic and thermal Energies -1035.714670 Eh
Sum of electronic and thermal Enthalpies -1035.713726 Eh
Sum of electronic and thermal Free Energies -1035.782730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5420 0.6570 -0.0497 0.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4780 -109.7204 -113.0888 -3.6522 5.9980 1.0818

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