GENERAL INFO

Title: 000047596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1413.73769369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0586 2.1280 -2.1259 3.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7518 -157.7294 -135.7621 -4.7920 -7.5719 3.5930

JOB |

Energies

Energy Value Units
SCF Done: -1413.73758671 Eh
Zero-point correction 0.358745 Eh
Thermal correction to Energy 0.381495 Eh
Thermal correction to Enthalpy 0.382439 Eh
Thermal correction to Gibbs Free Energy 0.301251 Eh
Sum of electronic and zero-point Energies -1413.378842 Eh
Sum of electronic and thermal Energies -1413.356092 Eh
Sum of electronic and thermal Enthalpies -1413.355148 Eh
Sum of electronic and thermal Free Energies -1413.436335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9827 0.8937 -1.8953 3.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3617 -160.2483 -134.2727 -1.5808 -6.6207 -0.0968

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