GENERAL INFO

Title: 000232717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N2S
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: -1244.72772128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4877 1.6894 -0.8566 2.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9914 -136.7652 -133.0395 -0.7125 3.1185 8.2836

JOB |

Energies

Energy Value Units
SCF Done: -1244.72773202 Eh
Zero-point correction 0.385111 Eh
Thermal correction to Energy 0.406498 Eh
Thermal correction to Enthalpy 0.407442 Eh
Thermal correction to Gibbs Free Energy 0.327672 Eh
Sum of electronic and zero-point Energies -1244.342621 Eh
Sum of electronic and thermal Energies -1244.321234 Eh
Sum of electronic and thermal Enthalpies -1244.320290 Eh
Sum of electronic and thermal Free Energies -1244.400060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4744 1.8327 0.5207 2.4091

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1328 -140.0861 -129.9992 1.2505 2.9675 -6.9827

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