GENERAL INFO

Title: 000039640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 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: -1411.29107781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3638 0.1853 -1.6639 2.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3921 -123.4330 -149.1150 -10.2461 -10.9212 3.0430

JOB |

Energies

Energy Value Units
SCF Done: -1411.29108241 Eh
Zero-point correction 0.317190 Eh
Thermal correction to Energy 0.337268 Eh
Thermal correction to Enthalpy 0.338212 Eh
Thermal correction to Gibbs Free Energy 0.267353 Eh
Sum of electronic and zero-point Energies -1410.973892 Eh
Sum of electronic and thermal Energies -1410.953815 Eh
Sum of electronic and thermal Enthalpies -1410.952871 Eh
Sum of electronic and thermal Free Energies -1411.023729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2950 0.2461 1.7108 2.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3232 -123.9950 -148.0474 10.2188 -11.2841 -3.5517

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