GENERAL INFO

Title: 000268253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15NO3S
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: -1409.95220940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9732 -2.5221 -2.8298 6.2531

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4453 -122.9919 -155.8904 6.7889 -2.2541 -11.0901

JOB |

Energies

Energy Value Units
SCF Done: -1409.95217853 Eh
Zero-point correction 0.289310 Eh
Thermal correction to Energy 0.310545 Eh
Thermal correction to Enthalpy 0.311490 Eh
Thermal correction to Gibbs Free Energy 0.236968 Eh
Sum of electronic and zero-point Energies -1409.662869 Eh
Sum of electronic and thermal Energies -1409.641633 Eh
Sum of electronic and thermal Enthalpies -1409.640689 Eh
Sum of electronic and thermal Free Energies -1409.715211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4491 0.3281 -3.0489 6.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1826 -122.6315 -158.9918 5.3459 2.8968 -1.1799

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