GENERAL INFO

Title: 000082178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -1333.86485789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1013 1.7679 -1.3274 8.3975

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2575 -122.6630 -142.9961 3.1166 -10.1608 0.4484

JOB |

Energies

Energy Value Units
SCF Done: -1333.86485123 Eh
Zero-point correction 0.277407 Eh
Thermal correction to Energy 0.297149 Eh
Thermal correction to Enthalpy 0.298093 Eh
Thermal correction to Gibbs Free Energy 0.227421 Eh
Sum of electronic and zero-point Energies -1333.587445 Eh
Sum of electronic and thermal Energies -1333.567703 Eh
Sum of electronic and thermal Enthalpies -1333.566759 Eh
Sum of electronic and thermal Free Energies -1333.637430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0706 1.8374 1.4174 8.3976

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0448 -122.6473 -143.1422 -2.3626 -9.7396 -0.1358

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