GENERAL INFO

Title: 000194782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -1033.88686178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7112 1.3560 0.8235 1.7386

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1760 -105.9191 -106.5517 -0.5987 -2.5687 -2.8124

JOB |

Energies

Energy Value Units
SCF Done: -1033.88686889 Eh
Zero-point correction 0.291576 Eh
Thermal correction to Energy 0.308919 Eh
Thermal correction to Enthalpy 0.309864 Eh
Thermal correction to Gibbs Free Energy 0.244291 Eh
Sum of electronic and zero-point Energies -1033.595293 Eh
Sum of electronic and thermal Energies -1033.577950 Eh
Sum of electronic and thermal Enthalpies -1033.577005 Eh
Sum of electronic and thermal Free Energies -1033.642578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5894 1.5245 0.5942 1.7392

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0020 -106.3125 -105.4209 0.5040 -3.6331 -3.1159

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