GENERAL INFO

Title: 000048220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -996.985508038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0414 1.2894 -1.5016 2.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1209 -101.3075 -102.9755 -1.6217 1.1209 5.6244

JOB |

Energies

Energy Value Units
SCF Done: -996.985432771 Eh
Zero-point correction 0.305311 Eh
Thermal correction to Energy 0.323803 Eh
Thermal correction to Enthalpy 0.324747 Eh
Thermal correction to Gibbs Free Energy 0.256534 Eh
Sum of electronic and zero-point Energies -996.680122 Eh
Sum of electronic and thermal Energies -996.661630 Eh
Sum of electronic and thermal Enthalpies -996.660686 Eh
Sum of electronic and thermal Free Energies -996.728899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2034 1.2966 -1.3686 2.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5277 -102.9382 -102.0513 -0.6417 0.3717 5.9652

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