GENERAL INFO

Title: 000232716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138930
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: -1244.72544658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3315 -0.7893 1.1066 1.3991

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9854 -137.7774 -133.4087 6.0836 -4.1498 0.8039

JOB |

Energies

Energy Value Units
SCF Done: -1244.72531984 Eh
Zero-point correction 0.384747 Eh
Thermal correction to Energy 0.405854 Eh
Thermal correction to Enthalpy 0.406799 Eh
Thermal correction to Gibbs Free Energy 0.331445 Eh
Sum of electronic and zero-point Energies -1244.340573 Eh
Sum of electronic and thermal Energies -1244.319465 Eh
Sum of electronic and thermal Enthalpies -1244.318521 Eh
Sum of electronic and thermal Free Energies -1244.393875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3550 0.5611 -1.2325 1.4000

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8719 -137.1147 -134.0506 -5.1293 5.1732 1.4515

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