GENERAL INFO

Title: 000240316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28N2S2
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: -1568.89106230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8264 -0.9683 1.4944 2.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9885 -143.0128 -145.6465 1.6429 0.7001 3.4197

JOB |

Energies

Energy Value Units
SCF Done: -1568.89100665 Eh
Zero-point correction 0.410076 Eh
Thermal correction to Energy 0.436448 Eh
Thermal correction to Enthalpy 0.437392 Eh
Thermal correction to Gibbs Free Energy 0.350461 Eh
Sum of electronic and zero-point Energies -1568.480931 Eh
Sum of electronic and thermal Energies -1568.454559 Eh
Sum of electronic and thermal Enthalpies -1568.453614 Eh
Sum of electronic and thermal Free Energies -1568.540546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7638 0.9515 -1.5778 2.5506

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4420 -143.7205 -145.2379 -1.3093 -0.0579 3.2377

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