GENERAL INFO

Title: 000194974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 N 2 O 2 S 2
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: -1681.25848242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1964 -5.8325 0.1432 5.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9703 -152.8981 -128.6042 2.7441 3.3064 -5.8418

JOB |

Energies

Energy Value Units
SCF Done: -1681.25844708 Eh
Zero-point correction 0.419072 Eh
Thermal correction to Energy 0.446823 Eh
Thermal correction to Enthalpy 0.447767 Eh
Thermal correction to Gibbs Free Energy 0.355508 Eh
Sum of electronic and zero-point Energies -1680.839375 Eh
Sum of electronic and thermal Energies -1680.811624 Eh
Sum of electronic and thermal Enthalpies -1680.810680 Eh
Sum of electronic and thermal Free Energies -1680.902939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4680 -1.3271 -4.5045 5.8377

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1227 -154.3459 -148.4164 3.4150 -9.7627 -5.2392

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