GENERAL INFO

Title: 000161112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 34 N 1 O 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1268.84290493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.0513 0.5245 -1.5474 17.1294

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6478 -115.0729 -128.1475 3.9898 4.6255 7.9307

JOB |

Energies

Energy Value Units
SCF Done: -1268.84264721 Eh
Zero-point correction 0.478103 Eh
Thermal correction to Energy 0.504342 Eh
Thermal correction to Enthalpy 0.505286 Eh
Thermal correction to Gibbs Free Energy 0.419635 Eh
Sum of electronic and zero-point Energies -1268.364545 Eh
Sum of electronic and thermal Energies -1268.338305 Eh
Sum of electronic and thermal Enthalpies -1268.337361 Eh
Sum of electronic and thermal Free Energies -1268.423012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.2243 -0.9945 -1.0571 17.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5154 -113.2456 -129.9989 6.8658 -6.1675 -5.9773

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