GENERAL INFO

Title: 000232725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H34N2S2
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: -1534.51165139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0419 -0.0889 -0.0759 0.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0538 -149.9688 -138.6663 13.9172 6.8735 -5.1435

JOB |

Energies

Energy Value Units
SCF Done: -1534.51172634 Eh
Zero-point correction 0.478052 Eh
Thermal correction to Energy 0.504294 Eh
Thermal correction to Enthalpy 0.505238 Eh
Thermal correction to Gibbs Free Energy 0.417994 Eh
Sum of electronic and zero-point Energies -1534.033674 Eh
Sum of electronic and thermal Energies -1534.007433 Eh
Sum of electronic and thermal Enthalpies -1534.006489 Eh
Sum of electronic and thermal Free Energies -1534.093732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0358 -0.1051 -0.0554 0.1241

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6410 -150.1544 -136.8792 15.2114 3.5695 -1.8071

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