GENERAL INFO

Title: 000268181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N2O2S
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: -1281.88346905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1428 5.9858 -1.9574 6.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6739 -143.9551 -136.5275 2.2716 -2.7545 5.7735

JOB |

Energies

Energy Value Units
SCF Done: -1281.88353130 Eh
Zero-point correction 0.393172 Eh
Thermal correction to Energy 0.417852 Eh
Thermal correction to Enthalpy 0.418796 Eh
Thermal correction to Gibbs Free Energy 0.335090 Eh
Sum of electronic and zero-point Energies -1281.490359 Eh
Sum of electronic and thermal Energies -1281.465679 Eh
Sum of electronic and thermal Enthalpies -1281.464735 Eh
Sum of electronic and thermal Free Energies -1281.548441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3238 6.2136 -0.9842 6.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5509 -145.1941 -135.1483 2.3230 -2.5842 5.3320

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