GENERAL INFO

Title: 000114330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 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: -1243.52322663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7338 0.1017 -0.9385 2.8922

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3369 -130.0017 -141.2817 -3.1677 1.6730 1.2398

JOB |

Energies

Energy Value Units
SCF Done: -1243.52328373 Eh
Zero-point correction 0.366105 Eh
Thermal correction to Energy 0.385515 Eh
Thermal correction to Enthalpy 0.386459 Eh
Thermal correction to Gibbs Free Energy 0.318219 Eh
Sum of electronic and zero-point Energies -1243.157179 Eh
Sum of electronic and thermal Energies -1243.137769 Eh
Sum of electronic and thermal Enthalpies -1243.136825 Eh
Sum of electronic and thermal Free Energies -1243.205064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7230 0.3990 -0.8917 2.8930

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2364 -129.1340 -141.2625 -2.8101 1.9907 0.3416

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