GENERAL INFO

Title: 000147525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 1 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: -1336.13294316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3295 -2.5459 0.3001 5.0315

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0152 -139.0114 -145.0743 18.5062 -2.5914 0.1746

JOB |

Energies

Energy Value Units
SCF Done: -1336.13293849 Eh
Zero-point correction 0.308925 Eh
Thermal correction to Energy 0.330082 Eh
Thermal correction to Enthalpy 0.331026 Eh
Thermal correction to Gibbs Free Energy 0.256442 Eh
Sum of electronic and zero-point Energies -1335.824014 Eh
Sum of electronic and thermal Energies -1335.802856 Eh
Sum of electronic and thermal Enthalpies -1335.801912 Eh
Sum of electronic and thermal Free Energies -1335.876497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3241 2.5454 -0.3705 5.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9864 -138.9653 -144.9766 -17.7321 2.6981 -0.1015

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