GENERAL INFO

Title: 000020732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 N 2 O 2 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: -1399.81184747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1525 3.8453 1.3071 6.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7630 -151.0616 -155.1273 -7.9577 -6.9526 -5.6176

JOB |

Energies

Energy Value Units
SCF Done: -1399.81188501 Eh
Zero-point correction 0.479796 Eh
Thermal correction to Energy 0.508609 Eh
Thermal correction to Enthalpy 0.509553 Eh
Thermal correction to Gibbs Free Energy 0.416288 Eh
Sum of electronic and zero-point Energies -1399.332089 Eh
Sum of electronic and thermal Energies -1399.303276 Eh
Sum of electronic and thermal Enthalpies -1399.302332 Eh
Sum of electronic and thermal Free Energies -1399.395597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2338 0.6606 1.9384 6.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2409 -146.0065 -159.2558 12.2479 -3.4113 -6.1469

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