GENERAL INFO

Title: 000108684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1338.78153524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3463 2.0320 -7.0454 16.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0430 -114.5217 -146.4325 3.5200 -15.1926 4.9203

JOB |

Energies

Energy Value Units
SCF Done: -1338.78148461 Eh
Zero-point correction 0.363117 Eh
Thermal correction to Energy 0.386574 Eh
Thermal correction to Enthalpy 0.387518 Eh
Thermal correction to Gibbs Free Energy 0.309075 Eh
Sum of electronic and zero-point Energies -1338.418368 Eh
Sum of electronic and thermal Energies -1338.394911 Eh
Sum of electronic and thermal Enthalpies -1338.393967 Eh
Sum of electronic and thermal Free Energies -1338.472409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.5674 2.9980 6.4996 16.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6683 -115.8814 -143.6583 -4.9389 -16.8568 -8.0100

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