GENERAL INFO

Title: 000299064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O2S2
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: -1678.85746999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -5.2343 0.0410 5.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6727 -156.9614 -143.8357 0.1174 8.5859 0.1013

JOB |

Energies

Energy Value Units
SCF Done: -1678.85745080 Eh
Zero-point correction 0.376067 Eh
Thermal correction to Energy 0.401214 Eh
Thermal correction to Enthalpy 0.402158 Eh
Thermal correction to Gibbs Free Energy 0.317374 Eh
Sum of electronic and zero-point Energies -1678.481384 Eh
Sum of electronic and thermal Energies -1678.456237 Eh
Sum of electronic and thermal Enthalpies -1678.455293 Eh
Sum of electronic and thermal Free Energies -1678.540077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0044 5.2343 -0.0114 5.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3805 -154.6257 -143.1281 -0.0168 -10.5304 0.0105

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