GENERAL INFO

Title: 000008267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5449
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: -1108.99436626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2576 0.5781 0.5508 6.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6307 -115.6318 -108.2594 4.0423 -1.2053 -2.2119

JOB |

Energies

Energy Value Units
SCF Done: -1108.99426765 Eh
Zero-point correction 0.295445 Eh
Thermal correction to Energy 0.313865 Eh
Thermal correction to Enthalpy 0.314809 Eh
Thermal correction to Gibbs Free Energy 0.247135 Eh
Sum of electronic and zero-point Energies -1108.698823 Eh
Sum of electronic and thermal Energies -1108.680403 Eh
Sum of electronic and thermal Enthalpies -1108.679459 Eh
Sum of electronic and thermal Free Energies -1108.747133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2922 -0.4398 -0.0332 6.3077

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5672 -116.5133 -107.5238 -5.1061 0.3632 0.5023

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