GENERAL INFO

Title: 000205937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23NOS
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: -1416.85355777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9480 -0.6561 3.5833 3.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4301 -150.8168 -159.0016 5.0756 2.2316 -4.0830

JOB |

Energies

Energy Value Units
SCF Done: -1416.85356083 Eh
Zero-point correction 0.396936 Eh
Thermal correction to Energy 0.420890 Eh
Thermal correction to Enthalpy 0.421835 Eh
Thermal correction to Gibbs Free Energy 0.338671 Eh
Sum of electronic and zero-point Energies -1416.456625 Eh
Sum of electronic and thermal Energies -1416.432670 Eh
Sum of electronic and thermal Enthalpies -1416.431726 Eh
Sum of electronic and thermal Free Energies -1416.514889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2740 0.3144 3.7423 3.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0188 -160.4136 -158.5328 -4.5100 7.4750 2.8203

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