GENERAL INFO

Title: 000186421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 3 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: -1414.66857820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2675 -0.2386 -4.2441 4.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7257 -160.6121 -157.4686 -6.1853 -4.0205 11.3549

JOB |

Energies

Energy Value Units
SCF Done: -1414.66855652 Eh
Zero-point correction 0.376975 Eh
Thermal correction to Energy 0.401470 Eh
Thermal correction to Enthalpy 0.402414 Eh
Thermal correction to Gibbs Free Energy 0.321334 Eh
Sum of electronic and zero-point Energies -1414.291582 Eh
Sum of electronic and thermal Energies -1414.267087 Eh
Sum of electronic and thermal Enthalpies -1414.266143 Eh
Sum of electronic and thermal Free Energies -1414.347223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2420 -0.1668 -4.2493 4.2595

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0485 -160.7630 -155.6651 -6.6773 -3.9335 11.3797

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