GENERAL INFO

Title: 000199123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 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: -1282.78661413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3511 1.4614 1.2832 2.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1722 -137.0505 -141.8651 -4.5777 2.1466 3.6000

JOB |

Energies

Energy Value Units
SCF Done: -1282.78644174 Eh
Zero-point correction 0.394428 Eh
Thermal correction to Energy 0.414865 Eh
Thermal correction to Enthalpy 0.415809 Eh
Thermal correction to Gibbs Free Energy 0.340974 Eh
Sum of electronic and zero-point Energies -1282.392014 Eh
Sum of electronic and thermal Energies -1282.371577 Eh
Sum of electronic and thermal Enthalpies -1282.370633 Eh
Sum of electronic and thermal Free Energies -1282.445468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5724 -1.3253 1.1748 2.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5178 -135.4368 -142.0639 -3.9520 -2.9464 -3.1141

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