GENERAL INFO

Title: 000121239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1393.82828846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0065 0.2602 -0.2715 1.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0129 -135.1280 -149.0932 -1.9869 -0.9671 0.0752

JOB |

Energies

Energy Value Units
SCF Done: -1393.82830758 Eh
Zero-point correction 0.370143 Eh
Thermal correction to Energy 0.393457 Eh
Thermal correction to Enthalpy 0.394401 Eh
Thermal correction to Gibbs Free Energy 0.315038 Eh
Sum of electronic and zero-point Energies -1393.458165 Eh
Sum of electronic and thermal Energies -1393.434850 Eh
Sum of electronic and thermal Enthalpies -1393.433906 Eh
Sum of electronic and thermal Free Energies -1393.513269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9962 -0.3047 0.2641 1.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0921 -135.4012 -148.8665 1.9001 0.7375 1.8624

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