GENERAL INFO

Title: 000214298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2OS
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: -1241.37236652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6321 3.0788 -1.5095 4.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0426 -117.3615 -130.8756 9.0664 0.1699 4.7431

JOB |

Energies

Energy Value Units
SCF Done: -1241.37230137 Eh
Zero-point correction 0.334054 Eh
Thermal correction to Energy 0.354446 Eh
Thermal correction to Enthalpy 0.355390 Eh
Thermal correction to Gibbs Free Energy 0.282113 Eh
Sum of electronic and zero-point Energies -1241.038247 Eh
Sum of electronic and thermal Energies -1241.017856 Eh
Sum of electronic and thermal Enthalpies -1241.016912 Eh
Sum of electronic and thermal Free Energies -1241.090189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0034 -2.6425 -1.6385 4.3230

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8286 -115.8626 -131.4364 4.6515 0.9945 -5.0558

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