GENERAL INFO

Title: 000006633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3484
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: -1108.87031944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6626 5.0341 -0.0266 5.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1022 -123.1136 -108.6161 2.1161 -0.9491 -1.1719

JOB |

Energies

Energy Value Units
SCF Done: -1108.87020093 Eh
Zero-point correction 0.296438 Eh
Thermal correction to Energy 0.313295 Eh
Thermal correction to Enthalpy 0.314239 Eh
Thermal correction to Gibbs Free Energy 0.250139 Eh
Sum of electronic and zero-point Energies -1108.573763 Eh
Sum of electronic and thermal Energies -1108.556906 Eh
Sum of electronic and thermal Enthalpies -1108.555962 Eh
Sum of electronic and thermal Free Energies -1108.620062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5254 5.0389 -0.6227 5.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9928 -123.5596 -108.6403 3.4286 -0.6399 0.9149

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