GENERAL INFO

Title: 000128652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 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: -1412.55477928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6491 -4.2005 -0.4384 4.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7895 -149.8778 -131.7651 -9.8474 -10.5877 -7.3379

JOB |

Energies

Energy Value Units
SCF Done: -1412.55477745 Eh
Zero-point correction 0.336805 Eh
Thermal correction to Energy 0.359528 Eh
Thermal correction to Enthalpy 0.360472 Eh
Thermal correction to Gibbs Free Energy 0.279798 Eh
Sum of electronic and zero-point Energies -1412.217973 Eh
Sum of electronic and thermal Energies -1412.195249 Eh
Sum of electronic and thermal Enthalpies -1412.194305 Eh
Sum of electronic and thermal Free Energies -1412.274979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9881 4.0281 0.6178 4.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4780 -147.9312 -131.9383 7.4747 10.7093 -7.1150

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