GENERAL INFO

Title: 000287837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO2S
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: -1300.47627679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2248 0.2945 1.5509 2.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0720 -144.6206 -131.1598 -3.8150 -2.8075 -5.7477

JOB |

Energies

Energy Value Units
SCF Done: -1300.47628246 Eh
Zero-point correction 0.347230 Eh
Thermal correction to Energy 0.368770 Eh
Thermal correction to Enthalpy 0.369714 Eh
Thermal correction to Gibbs Free Energy 0.292895 Eh
Sum of electronic and zero-point Energies -1300.129053 Eh
Sum of electronic and thermal Energies -1300.107513 Eh
Sum of electronic and thermal Enthalpies -1300.106568 Eh
Sum of electronic and thermal Free Energies -1300.183388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2496 -0.0650 -1.5415 2.7278

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2835 -143.5043 -131.2082 6.6865 3.5149 -5.6273

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