GENERAL INFO

Title: 000016946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -1069.74243754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5894 -0.6547 1.4177 1.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7634 -108.1785 -98.8485 -11.0687 16.4249 -2.1471

JOB |

Energies

Energy Value Units
SCF Done: -1069.74241134 Eh
Zero-point correction 0.267743 Eh
Thermal correction to Energy 0.285487 Eh
Thermal correction to Enthalpy 0.286431 Eh
Thermal correction to Gibbs Free Energy 0.218336 Eh
Sum of electronic and zero-point Energies -1069.474668 Eh
Sum of electronic and thermal Energies -1069.456925 Eh
Sum of electronic and thermal Enthalpies -1069.455980 Eh
Sum of electronic and thermal Free Energies -1069.524075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5276 -1.1000 -1.1395 1.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9292 -108.8077 -100.4231 14.8354 12.8794 3.6399

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