GENERAL INFO

Title: 000183777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: -1035.03701369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5367 0.4872 0.4120 1.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3183 -102.6663 -99.7162 7.2163 2.3707 -2.2959

JOB |

Energies

Energy Value Units
SCF Done: -1035.03706076 Eh
Zero-point correction 0.315119 Eh
Thermal correction to Energy 0.331936 Eh
Thermal correction to Enthalpy 0.332880 Eh
Thermal correction to Gibbs Free Energy 0.272166 Eh
Sum of electronic and zero-point Energies -1034.721942 Eh
Sum of electronic and thermal Energies -1034.705125 Eh
Sum of electronic and thermal Enthalpies -1034.704181 Eh
Sum of electronic and thermal Free Energies -1034.764895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3905 0.8132 0.4169 1.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4915 -100.0465 -99.3334 5.7137 2.0707 -1.4673

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