GENERAL INFO

Title: 000162654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 O 1 S 1
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: -1151.65759186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2597 -1.9933 -0.0447 3.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9369 -126.9079 -119.4060 -0.6931 1.4742 0.1424

JOB |

Energies

Energy Value Units
SCF Done: -1151.65749531 Eh
Zero-point correction 0.376625 Eh
Thermal correction to Energy 0.398697 Eh
Thermal correction to Enthalpy 0.399642 Eh
Thermal correction to Gibbs Free Energy 0.320214 Eh
Sum of electronic and zero-point Energies -1151.280870 Eh
Sum of electronic and thermal Energies -1151.258798 Eh
Sum of electronic and thermal Enthalpies -1151.257854 Eh
Sum of electronic and thermal Free Energies -1151.337281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2397 1.9989 0.2718 3.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8809 -126.9323 -119.6266 -0.0087 -1.8173 -1.0385

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