GENERAL INFO

Title: 000048200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 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: -1076.75207171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5847 1.4279 -1.6391 2.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7092 -109.7401 -122.8330 1.0426 0.3025 5.6427

JOB |

Energies

Energy Value Units
SCF Done: -1076.75189985 Eh
Zero-point correction 0.388675 Eh
Thermal correction to Energy 0.408403 Eh
Thermal correction to Enthalpy 0.409348 Eh
Thermal correction to Gibbs Free Energy 0.340792 Eh
Sum of electronic and zero-point Energies -1076.363225 Eh
Sum of electronic and thermal Energies -1076.343497 Eh
Sum of electronic and thermal Enthalpies -1076.342552 Eh
Sum of electronic and thermal Free Energies -1076.411108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7471 1.5080 -1.3807 2.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6196 -112.7466 -119.9416 1.1019 0.0651 8.2868

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