GENERAL INFO

Title: 000217751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23N3OS
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: -1297.87967159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0488 -0.0492 -1.3849 1.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1763 -128.3462 -143.2484 -13.3923 -1.3499 -1.1044

JOB |

Energies

Energy Value Units
SCF Done: -1297.87962174 Eh
Zero-point correction 0.375087 Eh
Thermal correction to Energy 0.395069 Eh
Thermal correction to Enthalpy 0.396013 Eh
Thermal correction to Gibbs Free Energy 0.324334 Eh
Sum of electronic and zero-point Energies -1297.504534 Eh
Sum of electronic and thermal Energies -1297.484553 Eh
Sum of electronic and thermal Enthalpies -1297.483609 Eh
Sum of electronic and thermal Free Energies -1297.555287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1213 -0.0366 -1.3808 1.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7782 -125.5274 -143.7383 -13.9191 1.0327 0.4333

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