GENERAL INFO

Title: 000208104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -957.742119335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8850 -0.2064 0.2592 0.9450

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3814 -89.9751 -94.2845 -0.8752 -2.2357 0.5367

JOB |

Energies

Energy Value Units
SCF Done: -957.742157978 Eh
Zero-point correction 0.279822 Eh
Thermal correction to Energy 0.296286 Eh
Thermal correction to Enthalpy 0.297230 Eh
Thermal correction to Gibbs Free Energy 0.234706 Eh
Sum of electronic and zero-point Energies -957.462336 Eh
Sum of electronic and thermal Energies -957.445872 Eh
Sum of electronic and thermal Enthalpies -957.444928 Eh
Sum of electronic and thermal Free Energies -957.507452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8693 0.3311 0.1687 0.9453

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7329 -91.0229 -93.1206 -0.0451 2.4687 -1.8167

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