GENERAL INFO

Title: 000037284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -1109.01046721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3173 0.4026 0.5131 1.4699

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3167 -110.1239 -108.0026 -2.6217 -0.7508 -2.0184

JOB |

Energies

Energy Value Units
SCF Done: -1109.01041906 Eh
Zero-point correction 0.295371 Eh
Thermal correction to Energy 0.314372 Eh
Thermal correction to Enthalpy 0.315317 Eh
Thermal correction to Gibbs Free Energy 0.244314 Eh
Sum of electronic and zero-point Energies -1108.715048 Eh
Sum of electronic and thermal Energies -1108.696047 Eh
Sum of electronic and thermal Enthalpies -1108.695103 Eh
Sum of electronic and thermal Free Energies -1108.766105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2711 -0.5385 -0.5083 1.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7859 -110.4903 -107.4558 3.5516 0.9198 -1.2223

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