GENERAL INFO

Title: 000145794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79143
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: -1433.01656057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0241 1.2749 4.2905 6.0189

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0658 -140.0560 -167.5334 -3.9568 0.6581 -11.4324

JOB |

Energies

Energy Value Units
SCF Done: -1433.01655516 Eh
Zero-point correction 0.397754 Eh
Thermal correction to Energy 0.422567 Eh
Thermal correction to Enthalpy 0.423511 Eh
Thermal correction to Gibbs Free Energy 0.340554 Eh
Sum of electronic and zero-point Energies -1432.618801 Eh
Sum of electronic and thermal Energies -1432.593988 Eh
Sum of electronic and thermal Enthalpies -1432.593044 Eh
Sum of electronic and thermal Free Energies -1432.676001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4447 -2.0458 3.5062 6.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4595 -139.8880 -168.3424 -3.8914 1.0747 10.1571

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