GENERAL INFO

Title: 000242166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N4O2S3
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: -2187.35392065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 -3.3891 0.0020 3.3891

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4830 -180.5638 -173.4926 0.0069 33.3592 0.0108

JOB |

Energies

Energy Value Units
SCF Done: -2187.35392035 Eh
Zero-point correction 0.411282 Eh
Thermal correction to Energy 0.439315 Eh
Thermal correction to Enthalpy 0.440259 Eh
Thermal correction to Gibbs Free Energy 0.344786 Eh
Sum of electronic and zero-point Energies -2186.942639 Eh
Sum of electronic and thermal Energies -2186.914605 Eh
Sum of electronic and thermal Enthalpies -2186.913661 Eh
Sum of electronic and thermal Free Energies -2187.009135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 -3.3891 -0.0237 3.3891

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4700 -182.2392 -173.5059 -0.2470 33.3560 -0.0573

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