GENERAL INFO

Title: 000215407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23NOS
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: -1340.67802865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7805 -1.0195 2.0195 2.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5703 -139.9864 -155.2398 -6.0462 -5.9332 -1.3651

JOB |

Energies

Energy Value Units
SCF Done: -1340.67803581 Eh
Zero-point correction 0.383953 Eh
Thermal correction to Energy 0.406192 Eh
Thermal correction to Enthalpy 0.407136 Eh
Thermal correction to Gibbs Free Energy 0.329737 Eh
Sum of electronic and zero-point Energies -1340.294083 Eh
Sum of electronic and thermal Energies -1340.271844 Eh
Sum of electronic and thermal Enthalpies -1340.270899 Eh
Sum of electronic and thermal Free Energies -1340.348298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6522 0.4239 -2.2632 2.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4754 -139.1656 -150.7633 0.5745 -6.3737 4.8866

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