GENERAL INFO

Title: 000044178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28936
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: -1109.03188610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3820 2.5013 -0.7983 4.2816

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1777 -109.6409 -109.3510 7.8963 -4.2405 -5.0578

JOB |

Energies

Energy Value Units
SCF Done: -1109.03193654 Eh
Zero-point correction 0.296723 Eh
Thermal correction to Energy 0.315929 Eh
Thermal correction to Enthalpy 0.316873 Eh
Thermal correction to Gibbs Free Energy 0.245116 Eh
Sum of electronic and zero-point Energies -1108.735213 Eh
Sum of electronic and thermal Energies -1108.716007 Eh
Sum of electronic and thermal Enthalpies -1108.715063 Eh
Sum of electronic and thermal Free Energies -1108.786820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4271 1.4734 -2.1010 4.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4191 -106.2916 -112.7223 -6.8054 3.8884 -4.5569

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