GENERAL INFO

Title: 000210762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26NS
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1076.84665526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9401 -0.0751 0.4960 3.9719

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3271 -100.6854 -102.0291 0.6058 -2.2285 2.7570

JOB |

Energies

Energy Value Units
SCF Done: -1076.84665967 Eh
Zero-point correction 0.392037 Eh
Thermal correction to Energy 0.409256 Eh
Thermal correction to Enthalpy 0.410200 Eh
Thermal correction to Gibbs Free Energy 0.348562 Eh
Sum of electronic and zero-point Energies -1076.454623 Eh
Sum of electronic and thermal Energies -1076.437403 Eh
Sum of electronic and thermal Enthalpies -1076.436459 Eh
Sum of electronic and thermal Free Energies -1076.498098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4349 0.2197 -0.3349 4.4530

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4881 -100.8154 -101.8948 -0.5344 -2.1654 -2.7870

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