GENERAL INFO

Title: 000130001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 1 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: -1342.14877333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3302 0.7458 0.0467 0.8170

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3936 -140.5776 -150.2212 28.1004 3.7223 1.8945

JOB |

Energies

Energy Value Units
SCF Done: -1342.14873138 Eh
Zero-point correction 0.417695 Eh
Thermal correction to Energy 0.443353 Eh
Thermal correction to Enthalpy 0.444298 Eh
Thermal correction to Gibbs Free Energy 0.362318 Eh
Sum of electronic and zero-point Energies -1341.731036 Eh
Sum of electronic and thermal Energies -1341.705378 Eh
Sum of electronic and thermal Enthalpies -1341.704434 Eh
Sum of electronic and thermal Free Energies -1341.786413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1988 0.7920 -0.0362 0.8174

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3211 -149.4146 -150.5275 23.4334 -0.2151 0.0775

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