GENERAL INFO

Title: 000161111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 33 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1268.44323972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8200 3.3209 7.7065 17.0309

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.4597 -128.4985 -142.2528 2.2311 44.0097 0.5997

JOB |

Energies

Energy Value Units
SCF Done: -1268.44315720 Eh
Zero-point correction 0.467025 Eh
Thermal correction to Energy 0.493234 Eh
Thermal correction to Enthalpy 0.494178 Eh
Thermal correction to Gibbs Free Energy 0.405265 Eh
Sum of electronic and zero-point Energies -1267.976132 Eh
Sum of electronic and thermal Energies -1267.949923 Eh
Sum of electronic and thermal Enthalpies -1267.948979 Eh
Sum of electronic and thermal Free Energies -1268.037892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8434 6.5224 5.2141 17.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.3345 -134.7643 -133.3557 25.4089 27.5754 -3.9058

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