GENERAL INFO

Title: 000226302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H29N3OS
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: -1301.45178504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5001 -2.0987 -0.1722 4.9685

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5851 -128.6669 -144.1727 17.8356 -9.1601 4.7245

JOB |

Energies

Energy Value Units
SCF Done: -1301.45168307 Eh
Zero-point correction 0.436785 Eh
Thermal correction to Energy 0.462806 Eh
Thermal correction to Enthalpy 0.463750 Eh
Thermal correction to Gibbs Free Energy 0.377623 Eh
Sum of electronic and zero-point Energies -1301.014898 Eh
Sum of electronic and thermal Energies -1300.988877 Eh
Sum of electronic and thermal Enthalpies -1300.987933 Eh
Sum of electronic and thermal Free Energies -1301.074060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5699 1.9283 -0.2812 4.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1748 -131.3150 -140.7257 20.8835 3.9469 -6.3272

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