GENERAL INFO

Title: 000139858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 4 O 2 S 1
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: -1388.86516736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6880 -2.3013 -1.1224 6.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5755 -131.6306 -145.5698 20.5356 -12.4880 -4.7433

JOB |

Energies

Energy Value Units
SCF Done: -1388.86515780 Eh
Zero-point correction 0.364473 Eh
Thermal correction to Energy 0.386791 Eh
Thermal correction to Enthalpy 0.387735 Eh
Thermal correction to Gibbs Free Energy 0.312233 Eh
Sum of electronic and zero-point Energies -1388.500685 Eh
Sum of electronic and thermal Energies -1388.478367 Eh
Sum of electronic and thermal Enthalpies -1388.477423 Eh
Sum of electronic and thermal Free Energies -1388.552925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6079 -2.3864 1.3281 6.2376

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4562 -131.9788 -145.4546 -20.1705 -11.8736 4.5707

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