GENERAL INFO

Title: 000224735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25NOS
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: -1341.92758244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0028 -3.0456 0.3952 3.2307

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0523 -144.1508 -147.6157 4.8299 1.4067 0.6664

JOB |

Energies

Energy Value Units
SCF Done: -1341.92756621 Eh
Zero-point correction 0.405677 Eh
Thermal correction to Energy 0.428844 Eh
Thermal correction to Enthalpy 0.429788 Eh
Thermal correction to Gibbs Free Energy 0.349807 Eh
Sum of electronic and zero-point Energies -1341.521889 Eh
Sum of electronic and thermal Energies -1341.498722 Eh
Sum of electronic and thermal Enthalpies -1341.497778 Eh
Sum of electronic and thermal Free Energies -1341.577759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6348 3.0680 -0.7944 3.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6234 -145.1676 -146.5506 3.0724 -2.8344 -1.9819

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