GENERAL INFO

Title: 000179705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109931
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: -1033.90240478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1097 0.3070 0.2254 2.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9467 -96.2637 -106.6015 9.1769 -0.3042 4.3918

JOB |

Energies

Energy Value Units
SCF Done: -1033.90232491 Eh
Zero-point correction 0.292935 Eh
Thermal correction to Energy 0.310932 Eh
Thermal correction to Enthalpy 0.311876 Eh
Thermal correction to Gibbs Free Energy 0.243179 Eh
Sum of electronic and zero-point Energies -1033.609390 Eh
Sum of electronic and thermal Energies -1033.591393 Eh
Sum of electronic and thermal Enthalpies -1033.590449 Eh
Sum of electronic and thermal Free Energies -1033.659146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1100 0.3121 0.2119 2.1435

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4189 -95.3929 -107.6218 9.3726 -1.1948 2.9789

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