GENERAL INFO

Title: 000297911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H27N3O3S2
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: -1810.41656583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1397 -0.1589 -0.2535 0.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6596 -162.5478 -162.3901 5.0854 -0.8587 -2.4114

JOB |

Energies

Energy Value Units
SCF Done: -1810.41645735 Eh
Zero-point correction 0.426622 Eh
Thermal correction to Energy 0.449830 Eh
Thermal correction to Enthalpy 0.450774 Eh
Thermal correction to Gibbs Free Energy 0.371678 Eh
Sum of electronic and zero-point Energies -1809.989835 Eh
Sum of electronic and thermal Energies -1809.966628 Eh
Sum of electronic and thermal Enthalpies -1809.965684 Eh
Sum of electronic and thermal Free Energies -1810.044779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0566 0.2557 -0.1992 0.3291

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2315 -173.0603 -162.3253 2.3109 3.1010 -1.5367

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