GENERAL INFO

Title: 000072748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 O 2 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: -1433.08333142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1848 1.9110 0.0312 2.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2648 -132.8811 -160.5274 -0.1590 1.6416 -2.5646

JOB |

Energies

Energy Value Units
SCF Done: -1433.08331747 Eh
Zero-point correction 0.398541 Eh
Thermal correction to Energy 0.423449 Eh
Thermal correction to Enthalpy 0.424393 Eh
Thermal correction to Gibbs Free Energy 0.341503 Eh
Sum of electronic and zero-point Energies -1432.684776 Eh
Sum of electronic and thermal Energies -1432.659868 Eh
Sum of electronic and thermal Enthalpies -1432.658924 Eh
Sum of electronic and thermal Free Energies -1432.741815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1233 1.9355 -0.2138 2.2481

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3748 -132.5935 -160.7738 0.4472 1.8198 0.4040

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