GENERAL INFO

Title: 000049060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -1225.57330779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6597 1.6668 -2.8554 3.3715

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3440 -129.2600 -130.0174 -5.0564 -5.4969 0.9633

JOB |

Energies

Energy Value Units
SCF Done: -1225.57329020 Eh
Zero-point correction 0.360149 Eh
Thermal correction to Energy 0.381211 Eh
Thermal correction to Enthalpy 0.382155 Eh
Thermal correction to Gibbs Free Energy 0.306205 Eh
Sum of electronic and zero-point Energies -1225.213142 Eh
Sum of electronic and thermal Energies -1225.192080 Eh
Sum of electronic and thermal Enthalpies -1225.191135 Eh
Sum of electronic and thermal Free Energies -1225.267085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7154 2.3427 -2.3162 3.3712

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0027 -130.6220 -129.6122 -2.2594 -6.4608 0.9851

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