GENERAL INFO

Title: 000218016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N2S2
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: -1565.35785586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5252 1.1108 0.3474 1.9186

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2203 -124.8734 -140.2371 -6.1144 -9.9427 -3.0872

JOB |

Energies

Energy Value Units
SCF Done: -1565.35774833 Eh
Zero-point correction 0.352699 Eh
Thermal correction to Energy 0.373447 Eh
Thermal correction to Enthalpy 0.374391 Eh
Thermal correction to Gibbs Free Energy 0.298426 Eh
Sum of electronic and zero-point Energies -1565.005049 Eh
Sum of electronic and thermal Energies -1564.984302 Eh
Sum of electronic and thermal Enthalpies -1564.983357 Eh
Sum of electronic and thermal Free Energies -1565.059322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3428 -1.3400 -0.2871 1.9186

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3954 -126.6681 -139.0304 8.1949 9.6708 -3.6098

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